Mercurial > repos > chemteam > ambertools_antechamber
annotate test-data/ligand.prmtop @ 5:29aa7091e533 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
author | chemteam |
---|---|
date | Tue, 07 Apr 2020 08:01:57 -0400 |
parents | ca57ded3ec32 |
children |
rev | line source |
---|---|
4
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
1 %VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:30:00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
2 %FLAG TITLE |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
3 %FORMAT(20a4) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
4 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
5 %FLAG POINTERS |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
6 %FORMAT(10I8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
7 61 11 27 38 59 53 108 91 0 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
8 329 1 38 53 91 18 30 19 14 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
9 0 0 0 0 0 0 0 0 61 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
10 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
11 %FLAG ATOM_NAME |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
12 %FORMAT(20a4) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
13 O11 H7 C11 C12 C13 H9 H8 C10 H6 C9 H5 C8 C7 S6 C5 C4 H4 C3 O3 H3 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
14 C2 H2 C1 H1 C14 C15 C16 O16 C17 C22 C21 H12 H13 C18 H10 C19 H11 C20 O23 C24 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
15 H14 H15 C25 H16 H17 N26 C27 H18 H19 C28 H20 H21 C29 H22 H23 C30 H24 H25 C31 H26 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
16 H27 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
17 %FLAG CHARGE |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
18 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
19 -9.01274958E+00 7.67158830E+00 2.44725489E+00 -3.86312760E+00 -1.24093863E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
20 2.64405573E+00 2.50374402E+00 -2.84450103E+00 2.80076751E+00 -1.48329522E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
21 2.58938883E+00 -1.16622720E+00 -4.42619667E+00 5.00931027E+00 -7.96314510E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
22 -3.48957045E+00 2.56023315E+00 2.52561078E+00 -9.00728289E+00 7.66247715E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
23 -2.73881169E+00 2.81716758E+00 -1.05142671E+00 2.68414479E+00 -1.46142846E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
24 -2.43996597E+00 1.08240462E+01 -9.42639579E+00 -4.00708377E+00 -9.62137440E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
25 -3.25632501E+00 2.79894528E+00 2.72423385E+00 -6.70580640E-01 2.86090110E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
26 -4.11459534E+00 2.62218897E+00 2.91556800E+00 -6.04798137E+00 2.25227628E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
27 7.61692140E-01 1.15347159E+00 3.11419107E+00 6.65113950E-01 1.03867110E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
28 -1.33769904E+01 3.13970229E+00 2.05911990E-01 8.18181270E-01 -1.39400595E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
29 7.61692140E-01 9.38448450E-01 -1.42862832E+00 6.86980710E-01 7.67158830E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
30 -1.40676156E+00 7.92670050E-01 9.25692840E-01 3.03947964E+00 1.12249368E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
31 2.75156730E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
32 %FLAG MASS |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
33 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
34 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.20100000E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
35 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
36 1.00800000E+00 1.20100000E+01 1.20100000E+01 3.20600000E+01 1.20100000E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
37 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
38 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
39 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
40 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
41 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.20100000E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
42 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
43 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
44 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
45 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
46 1.00800000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
47 %FLAG ATOM_TYPE_INDEX |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
48 %FORMAT(10I8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
49 1 2 3 3 3 4 4 3 4 3 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
50 4 3 3 5 3 3 4 3 1 2 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
51 3 4 3 4 3 3 3 6 3 3 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
52 3 4 4 3 4 3 4 3 7 8 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
53 9 9 8 9 9 10 8 9 9 8 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
54 11 11 8 11 11 8 11 11 8 9 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
55 9 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
56 %FLAG NUMBER_EXCLUDED_ATOMS |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
57 %FORMAT(10I8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
58 8 3 9 8 9 4 2 5 3 5 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
59 2 6 9 8 10 9 4 7 4 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
60 5 3 4 2 4 5 8 3 9 8 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
61 8 4 2 5 3 4 2 5 7 8 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
62 5 4 11 4 3 13 12 6 5 9 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
63 5 4 8 5 4 5 4 3 2 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
64 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
65 %FLAG NONBONDED_PARM_INDEX |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
66 %FORMAT(10I8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
67 1 2 4 7 11 16 22 29 37 46 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
68 56 2 3 5 8 12 17 23 30 38 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
69 47 57 4 5 6 9 13 18 24 31 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
70 39 48 58 7 8 9 10 14 19 25 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
71 32 40 49 59 11 12 13 14 15 20 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
72 26 33 41 50 60 16 17 18 19 20 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
73 21 27 34 42 51 61 22 23 24 25 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
74 26 27 28 35 43 52 62 29 30 31 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
75 32 33 34 35 36 44 53 63 37 38 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
76 39 40 41 42 43 44 45 54 64 46 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
77 47 48 49 50 51 52 53 54 55 65 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
78 56 57 58 59 60 61 62 63 64 65 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
79 66 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
80 %FLAG RESIDUE_LABEL |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
81 %FORMAT(20a4) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
82 RAL |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
83 %FLAG RESIDUE_POINTER |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
84 %FORMAT(10I8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
85 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
86 %FLAG BOND_FORCE_CONSTANT |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
87 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
88 3.35900000E+02 3.37300000E+02 3.03100000E+02 3.20600000E+02 3.01500000E+02 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
89 3.72400000E+02 3.44300000E+02 4.78400000E+02 6.48000000E+02 3.49700000E+02 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
90 3.77400000E+02 4.11700000E+02 3.69600000E+02 3.86100000E+02 2.56600000E+02 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
91 2.79300000E+02 5.04000000E+02 4.11700000E+02 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
92 %FLAG BOND_EQUIL_VALUE |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
93 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
94 1.09300000E+00 1.09200000E+00 1.53500000E+00 1.47000000E+00 1.43900000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
95 1.37300000E+00 1.08700000E+00 1.38700000E+00 1.21400000E+00 1.48700000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
96 1.46200000E+00 1.43400000E+00 9.74000000E-01 1.36200000E+00 1.77000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
97 1.73700000E+00 1.37100000E+00 1.43400000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
98 %FLAG ANGLE_FORCE_CONSTANT |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
99 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
100 3.92000000E+01 4.64000000E+01 3.94000000E+01 4.64000000E+01 6.32000000E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
101 6.40000000E+01 4.94000000E+01 6.62000000E+01 5.08000000E+01 6.78000000E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
102 6.24000000E+01 4.85000000E+01 6.98000000E+01 6.72000000E+01 6.87000000E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
103 6.46000000E+01 6.89000000E+01 6.48000000E+01 6.36000000E+01 6.60000000E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
104 6.98000000E+01 4.89000000E+01 6.36000000E+01 6.20000000E+01 6.39000000E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
105 6.82000000E+01 6.57000000E+01 6.49000000E+01 6.82000000E+01 6.60000000E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
106 %FLAG ANGLE_EQUIL_VALUE |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
107 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
108 1.91200902E+00 1.92073567E+00 1.89106506E+00 1.92108473E+00 1.93085858E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
109 1.93557097E+00 1.91846674E+00 1.92649525E+00 1.89926811E+00 1.89228679E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
110 2.05250808E+00 2.09457053E+00 2.08043336E+00 2.09387240E+00 2.15443535E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
111 2.09683946E+00 2.19405434E+00 1.99124700E+00 2.14588324E+00 2.09614133E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
112 2.09334880E+00 1.91061275E+00 2.06245646E+00 2.09317427E+00 1.69262103E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
113 1.98112408E+00 2.09299974E+00 1.93888710E+00 1.98112408E+00 2.09614133E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
114 %FLAG DIHEDRAL_FORCE_CONSTANT |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
115 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
116 1.55555556E-01 1.50000000E-01 1.60000000E-01 4.80000000E-01 3.00000000E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
117 2.00000000E-01 2.50000000E-01 1.80000000E-01 2.50000000E-01 3.83333333E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
118 3.62500000E+00 9.00000000E-01 2.87500000E+00 2.55000000E+00 1.10000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
119 4.00000000E+00 4.00000000E-01 1.10000000E+00 1.05000000E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
120 %FLAG DIHEDRAL_PERIODICITY |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
121 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
122 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
123 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
124 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
125 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
126 %FLAG DIHEDRAL_PHASE |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
127 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
128 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
129 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
130 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
131 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
132 %FLAG SOLTY |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
133 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
134 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
135 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
136 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
137 %FLAG LENNARD_JONES_ACOEF |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
138 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
139 5.81803229E+05 0.00000000E+00 0.00000000E+00 7.01803794E+05 0.00000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
140 8.19971662E+05 6.00750218E+04 0.00000000E+00 7.62451550E+04 5.71629601E+03 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
141 1.61587928E+06 0.00000000E+00 1.86068943E+06 1.79647996E+05 4.19430400E+06 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
142 4.71003287E+05 0.00000000E+00 5.74393458E+05 4.77908183E+04 1.32911052E+06 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
143 3.79876399E+05 4.58874091E+05 0.00000000E+00 5.57281136E+05 4.68711055E+04 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
144 1.28707992E+06 3.70622491E+05 3.61397723E+05 7.91544157E+05 0.00000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
145 9.24822270E+05 8.59947003E+04 2.09861767E+06 6.47841731E+05 6.28541240E+05 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
146 1.04308023E+06 4.66922514E+04 0.00000000E+00 6.01816484E+04 4.33325458E+03 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
147 1.42791446E+05 3.69471530E+04 3.63097246E+04 6.78771368E+04 3.25969625E+03 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
148 7.44975864E+05 0.00000000E+00 8.82619071E+05 7.91627154E+04 2.01562190E+06 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
149 6.06829342E+05 5.89818288E+05 9.95480466E+05 6.20665997E+04 9.44293233E+05 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
150 6.82786631E+04 0.00000000E+00 8.61541883E+04 6.55825601E+03 2.02461849E+05 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
151 5.44261042E+04 5.33379252E+04 9.71708117E+04 4.98586848E+03 8.96776989E+04 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
152 7.51607703E+03 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
153 %FLAG LENNARD_JONES_BCOEF |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
154 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
155 6.99746810E+02 0.00000000E+00 0.00000000E+00 6.14502845E+02 0.00000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
156 5.31102864E+02 1.16187983E+02 0.00000000E+00 1.04660679E+02 1.85196588E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
157 1.21753341E+03 0.00000000E+00 1.04466382E+03 2.09772716E+02 2.04800000E+03 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
158 6.29300710E+02 0.00000000E+00 5.55666448E+02 1.03580945E+02 1.10369829E+03 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
159 5.64885984E+02 5.89183300E+02 0.00000000E+00 5.19163331E+02 9.73010751E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
160 1.03022002E+03 5.29252520E+02 4.95732238E+02 6.93079947E+02 0.00000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
161 5.99015525E+02 1.18043746E+02 1.17824605E+03 6.26720080E+02 5.85549272E+02 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
162 6.75612247E+02 1.03606917E+02 0.00000000E+00 9.40505980E+01 1.63092814E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
163 1.89165096E+02 9.21192136E+01 8.66220817E+01 1.06076943E+02 1.43076527E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
164 7.50714425E+02 0.00000000E+00 6.53361429E+02 1.26451907E+02 1.28923404E+03 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
165 6.77220874E+02 6.33305958E+02 7.36907417E+02 1.13252061E+02 8.01323529E+02 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
166 1.25287818E+02 0.00000000E+00 1.12529845E+02 2.00642027E+01 2.25248294E+02 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
167 1.11805549E+02 1.04986921E+02 1.26919150E+02 1.76949863E+01 1.36131731E+02 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
168 2.17257828E+01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
169 %FLAG BONDS_INC_HYDROGEN |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
170 %FORMAT(10I8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
171 174 177 1 174 180 1 165 168 2 165 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
172 171 2 156 159 2 156 162 2 147 150 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
173 2 147 153 2 138 141 1 138 144 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
174 126 129 1 126 132 1 117 120 1 117 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
175 123 1 105 108 7 99 102 7 90 93 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
176 7 87 96 7 66 69 7 60 63 7 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
177 54 57 13 45 48 7 27 30 7 21 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
178 24 7 12 15 7 9 18 7 0 3 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
179 13 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
180 %FLAG BONDS_WITHOUT_HYDROGEN |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
181 %FORMAT(10I8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
182 165 174 3 156 165 3 147 156 3 138 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
183 147 3 135 138 4 135 174 4 126 135 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
184 4 117 126 3 114 117 5 111 114 6 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
185 105 111 8 99 105 8 90 111 8 87 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
186 90 8 84 87 8 84 99 8 78 81 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
187 9 78 84 10 75 78 11 72 75 12 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
188 66 72 8 60 66 8 51 54 14 51 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
189 60 8 45 51 8 42 45 8 42 72 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
190 8 39 42 15 36 39 16 36 75 17 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
191 33 36 18 27 33 8 21 27 8 12 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
192 33 8 9 12 8 6 9 8 6 21 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
193 8 0 6 14 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
194 %FLAG ANGLES_INC_HYDROGEN |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
195 %FORMAT(10I8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
196 177 174 180 1 171 165 174 2 168 165 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
197 171 3 168 165 174 2 165 174 177 4 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
198 165 174 180 4 162 156 165 2 159 156 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
199 162 3 159 156 165 2 156 165 168 2 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
200 156 165 171 2 153 147 156 2 150 147 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
201 153 3 150 147 156 2 147 156 159 2 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
202 147 156 162 2 144 138 147 4 141 138 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
203 144 1 141 138 147 4 138 147 150 2 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
204 138 147 153 2 135 138 141 7 135 138 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
205 144 7 135 174 177 7 135 174 180 7 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
206 132 126 135 7 129 126 132 1 129 126 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
207 135 7 123 117 126 4 120 117 123 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
208 120 117 126 4 117 126 129 4 117 126 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
209 132 4 114 117 120 9 114 117 123 9 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
210 108 105 111 12 102 99 105 12 99 105 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
211 108 12 93 90 111 12 90 87 96 12 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
212 87 90 93 12 84 87 96 12 84 99 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
213 102 12 69 66 72 12 63 60 66 12 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
214 60 66 69 12 51 54 57 22 51 60 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
215 63 12 48 45 51 12 42 45 48 12 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
216 30 27 33 12 24 21 27 12 21 27 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
217 30 12 15 12 33 12 12 9 18 12 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
218 9 12 15 12 6 9 18 12 6 21 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
219 24 12 3 0 6 22 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
220 %FLAG ANGLES_WITHOUT_HYDROGEN |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
221 %FORMAT(10I8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
222 156 165 174 5 147 156 165 5 138 135 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
223 174 6 138 147 156 5 135 138 147 8 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
224 135 174 165 8 126 135 138 6 126 135 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
225 174 6 117 126 135 8 114 117 126 10 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
226 111 114 117 11 105 111 114 13 99 105 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
227 111 14 90 111 105 14 90 111 114 13 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
228 87 84 99 14 87 90 111 14 84 87 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
229 90 14 84 99 105 14 81 78 84 15 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
230 78 84 87 16 78 84 99 16 75 78 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
231 81 17 75 78 84 18 72 75 78 19 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
232 66 72 75 20 60 66 72 14 54 51 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
233 60 21 51 60 66 14 45 42 72 14 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
234 45 51 54 21 45 51 60 14 42 45 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
235 51 14 42 72 66 14 42 72 75 20 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
236 39 36 75 23 39 42 45 24 39 42 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
237 72 24 36 39 42 25 36 75 72 26 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
238 36 75 78 27 33 36 39 28 33 36 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
239 75 29 27 33 36 30 21 27 33 14 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
240 12 33 27 14 12 33 36 30 9 6 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
241 21 14 9 12 33 14 6 9 12 14 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
242 6 21 27 14 0 6 9 21 0 6 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
243 21 21 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
244 %FLAG DIHEDRALS_INC_HYDROGEN |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
245 %FORMAT(10I8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
246 171 165 174 177 1 171 165 174 180 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
247 168 165 174 177 1 168 165 174 180 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
248 162 156 165 168 2 162 156 165 171 2 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
249 162 156 165 174 3 159 156 165 168 2 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
250 159 156 165 171 2 159 156 165 174 3 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
251 156 165 174 177 1 156 165 174 180 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
252 153 147 156 159 2 153 147 156 162 2 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
253 153 147 156 165 3 150 147 156 159 2 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
254 150 147 156 162 2 150 147 156 165 3 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
255 147 156 165 168 3 147 156 165 171 3 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
256 144 138 135 174 5 144 138 147 150 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
257 144 138 147 153 1 144 138 147 156 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
258 141 138 135 174 5 141 138 147 150 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
259 141 138 147 153 1 141 138 147 156 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
260 138 135 174 177 5 138 135 174 180 5 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
261 138 147 156 159 3 138 147 156 162 3 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
262 135 138 147 150 1 135 138 147 153 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
263 135 174 165 168 1 135 174 165 171 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
264 132 126 135 138 5 132 126 135 174 5 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
265 129 126 135 138 5 129 126 135 174 5 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
266 126 135 138 141 5 126 135 138 144 5 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
267 126 135 174 177 5 126 135 174 180 5 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
268 123 117 126 129 1 123 117 126 132 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
269 123 117 126 135 1 120 117 126 129 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
270 120 117 126 132 1 120 117 126 135 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
271 114 117 126 129 9 114 117 126 132 9 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
272 111 114 117 120 10 111 114 117 123 10 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
273 108 105 111 114 11 102 99 105 108 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
274 102 99 105 111 11 96 87 84 99 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
275 96 87 90 111 11 93 90 87 96 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
276 93 90 111 105 11 93 90 111 114 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
277 90 111 105 108 11 87 84 99 102 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
278 84 87 90 93 11 84 99 105 108 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
279 78 84 87 96 11 78 84 99 102 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
280 69 66 72 75 11 63 60 66 69 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
281 63 60 66 72 11 57 54 51 60 12 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
282 54 51 60 63 11 51 60 66 69 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
283 48 45 42 72 11 48 45 51 54 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
284 48 45 51 60 11 45 51 54 57 12 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
285 45 51 60 63 11 42 72 66 69 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
286 39 42 45 48 11 30 27 33 36 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
287 24 21 27 30 11 24 21 27 33 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
288 18 9 6 21 11 18 9 12 33 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
289 15 12 9 18 11 15 12 33 27 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
290 15 12 33 36 11 12 33 27 30 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
291 9 6 21 24 11 6 9 12 15 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
292 6 21 27 30 11 3 0 6 9 12 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
293 3 0 6 21 12 0 6 9 18 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
294 0 6 21 24 11 99 111 -105 -108 18 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
295 84 105 -99 -102 18 87 111 -90 -93 18 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
296 84 90 -87 -96 18 60 72 -66 -69 18 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
297 51 66 -60 -63 18 42 51 -45 -48 18 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
298 21 33 -27 -30 18 6 27 -21 -24 18 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
299 9 33 -12 -15 18 6 12 -9 -18 18 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
300 %FLAG DIHEDRALS_WITHOUT_HYDROGEN |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
301 %FORMAT(10I8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
302 147 138 135 174 4 147 138 -135 174 5 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
303 147 156 -165 174 6 147 156 -165 174 7 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
304 147 156 -165 174 8 138 135 174 165 4 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
305 138 135 -174 165 5 138 147 -156 165 6 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
306 138 147 -156 165 7 138 147 -156 165 8 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
307 135 138 147 156 1 135 174 -165 156 1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
308 126 135 138 147 4 126 135 -138 147 5 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
309 126 135 174 165 4 126 135 -174 165 5 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
310 117 126 135 138 4 117 126 -135 138 5 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
311 117 126 135 174 4 117 126 -135 174 5 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
312 114 117 126 135 1 111 114 117 126 10 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
313 105 111 114 117 12 99 105 111 114 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
314 90 87 84 99 11 90 111 -105 99 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
315 90 111 114 117 12 87 84 99 105 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
316 87 90 -111 105 11 87 90 111 114 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
317 84 87 90 111 11 84 99 -105 111 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
318 81 78 84 87 11 81 78 84 99 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
319 78 84 87 90 11 78 84 99 105 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
320 75 78 84 87 11 75 78 84 99 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
321 72 75 78 81 13 72 75 78 84 13 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
322 66 72 75 78 14 60 66 72 75 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
323 54 51 60 66 11 51 45 42 72 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
324 51 60 -66 72 11 45 42 72 66 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
325 45 42 72 75 11 45 51 -60 66 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
326 42 39 -36 75 15 42 45 51 54 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
327 42 45 51 60 11 42 72 -66 60 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
328 42 72 75 78 14 39 36 -75 72 16 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
329 39 36 75 78 16 39 42 45 51 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
330 39 42 72 66 11 39 42 -72 75 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
331 36 39 42 45 17 36 39 -42 72 17 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
332 36 75 72 66 14 36 75 -72 42 14 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
333 36 75 78 81 13 36 75 78 84 13 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
334 33 36 39 42 15 33 36 75 72 16 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
335 33 36 75 78 16 27 33 36 39 14 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
336 27 33 36 75 14 21 27 33 36 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
337 12 9 6 21 11 12 33 -27 21 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
338 12 33 36 39 14 12 33 36 75 14 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
339 9 6 21 27 11 9 12 -33 27 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
340 9 12 33 36 11 6 9 12 33 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
341 6 21 -27 33 11 0 6 9 12 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
342 0 6 21 27 11 90 105 -111 -114 18 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
343 78 87 -84 -99 18 84 75 -78 -81 19 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
344 78 72 -75 -36 18 42 66 -72 -75 18 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
345 45 60 -51 -54 18 45 72 -42 -39 18 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
346 33 75 -36 -39 18 12 27 -33 -36 18 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
347 0 6 -21 -9 18 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
348 %FLAG EXCLUDED_ATOMS_LIST |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
349 %FORMAT(10I8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
350 2 3 4 5 7 8 9 10 3 4 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
351 8 4 5 6 7 8 9 10 11 12 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
352 5 6 7 8 9 10 12 13 6 7 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
353 8 10 11 12 13 14 26 7 10 12 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
354 13 8 12 9 10 11 12 13 10 11 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
355 12 11 12 13 14 26 12 13 13 14 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
356 15 25 26 27 14 15 16 23 25 26 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
357 27 28 29 15 16 17 18 23 25 26 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
358 27 16 17 18 19 21 23 24 25 26 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
359 27 17 18 19 20 21 22 23 25 26 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
360 18 19 21 25 19 20 21 22 23 24 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
361 25 20 21 22 23 21 22 23 24 25 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
362 26 23 24 25 24 25 26 27 25 26 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
363 26 27 28 29 27 28 29 30 34 28 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
364 29 30 31 33 34 35 36 29 30 34 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
365 30 31 32 33 34 35 36 37 38 31 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
366 32 33 34 35 36 38 39 32 33 34 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
367 36 37 38 39 40 33 36 38 39 34 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
368 38 35 36 37 38 39 36 37 38 37 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
369 38 39 40 38 39 39 40 41 42 43 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
370 40 41 42 43 44 45 46 41 42 43 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
371 44 45 46 47 59 42 43 44 45 46 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
372 43 44 45 46 44 45 46 47 48 49 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
373 50 56 59 60 61 45 46 47 59 46 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
374 47 59 47 48 49 50 51 52 53 56 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
375 57 58 59 60 61 48 49 50 51 52 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
376 53 54 55 56 59 60 61 49 50 51 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
377 52 53 59 50 51 52 53 59 51 52 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
378 53 54 55 56 57 58 59 52 53 54 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
379 55 56 53 54 55 56 54 55 56 57 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
380 58 59 60 61 55 56 57 58 59 56 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
381 57 58 59 57 58 59 60 61 58 59 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
382 60 61 59 60 61 60 61 61 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
383 %FLAG HBOND_ACOEF |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
384 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
385 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
386 %FLAG HBOND_BCOEF |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
387 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
388 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
389 %FLAG HBCUT |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
390 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
391 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
392 %FLAG AMBER_ATOM_TYPE |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
393 %FORMAT(20a4) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
394 oh ho ca ca ca ha ha ca ha ca ha ca cc ss ca ca ha ca oh ho |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
395 ca ha ca ha ca cd c o ca ca ca ha ha ca ha ca ha ca os c3 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
396 h1 h1 c3 h1 h1 n3 c3 h1 h1 c3 hc hc c3 hc hc c3 hc hc c3 h1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
397 h1 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
398 %FLAG TREE_CHAIN_CLASSIFICATION |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
399 %FORMAT(20a4) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
400 M E M M M E E B E S E M M S B S E S S E |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
401 B E B E S M M E M B S E E M E M E M M M |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
402 E E M E E M 3 E E 3 E E 3 E E B E E M E |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
403 E |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
404 %FLAG JOIN_ARRAY |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
405 %FORMAT(10I8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
406 0 0 0 0 0 0 0 0 0 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
407 0 0 0 0 0 0 0 0 0 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
408 0 0 0 0 0 0 0 0 0 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
409 0 0 0 0 0 0 0 0 0 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
410 0 0 0 0 0 0 0 0 0 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
411 0 0 0 0 0 0 0 0 0 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
412 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
413 %FLAG IROTAT |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
414 %FORMAT(10I8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
415 0 0 0 0 0 0 0 0 0 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
416 0 0 0 0 0 0 0 0 0 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
417 0 0 0 0 0 0 0 0 0 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
418 0 0 0 0 0 0 0 0 0 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
419 0 0 0 0 0 0 0 0 0 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
420 0 0 0 0 0 0 0 0 0 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
421 0 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
422 %FLAG RADIUS_SET |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
423 %FORMAT(1a80) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
424 H(N)-modified Bondi radii (mbondi2) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
425 %FLAG RADII |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
426 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
427 1.50000000E+00 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
428 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
429 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.80000000E+00 1.70000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
430 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.20000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
431 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
432 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
433 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
434 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
435 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
436 1.55000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
437 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
438 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
439 1.20000000E+00 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
440 %FLAG SCREEN |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
441 %FORMAT(5E16.8) |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
442 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
443 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
444 8.50000000E-01 7.20000000E-01 7.20000000E-01 9.60000000E-01 7.20000000E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
445 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
446 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
447 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
448 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
449 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
450 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
451 7.90000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
452 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
453 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 |
ca57ded3ec32
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff
changeset
|
454 8.50000000E-01 |