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comparison test-data/cid1.prmtop @ 0:3de1359b86cc draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
author chemteam
date Thu, 27 Jan 2022 17:17:54 +0000
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-1:000000000000 0:3de1359b86cc
1 %VERSION VERSION_STAMP = V0001.000 DATE = 11/24/21 10:22:01
2 %FLAG TITLE
3 %FORMAT(20a4)
4 default_name
5 %FLAG POINTERS
6 %FORMAT(10I8)
7 42 11 20 24 46 33 89 56 0 0
8 240 1 24 33 56 23 41 20 17 0
9 0 0 0 0 0 0 0 0 42 0
10 0
11 %FLAG ATOM_NAME
12 %FORMAT(20a4)
13 C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 N17 N18 N19 N20
14 O21 CL22H23 H24 H25 H26 H27 H28 H29 H30 H31 H32 H33 H34 H35 H36 H37 H38 H39 H40
15 H41 H42
16 %FLAG CHARGE
17 %FORMAT(5E16.8)
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20 -1.81129662E+00 1.98258624E+00 3.58614864E+00 -1.83498561E+00 1.45960623E+00
21 1.80400770E+00 -1.16804943E+01 -2.82627873E+00 -1.06946679E+01 -1.25260090E+01
22 -1.19556510E+01 -3.71734920E-01 3.07956870E+00 2.51467740E+00 3.29823630E+00
23 9.49381830E-01 7.12491930E-01 3.55334850E+00 1.61631801E+00 1.61631801E+00
24 1.88965251E+00 1.88965251E+00 2.61854451E+00 1.88965251E+00 2.01114058E+00
25 2.01114058E+00 2.01114058E+00 1.27009431E+00 1.27009431E+00 5.51589021E+00
26 5.87669175E+00 8.14172364E+00
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28 %FORMAT(10I8)
29 6 6 6 6 6 6 6 6 6 6
30 6 6 6 6 6 6 7 7 7 7
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32 1 1 1 1 1 1 1 1 1 1
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43 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
44 1.00800000E+00 1.00800000E+00
45 %FLAG ATOM_TYPE_INDEX
46 %FORMAT(10I8)
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48 2 2 2 2 2 2 3 3 3 3
49 4 5 6 6 6 7 7 7 8 8
50 9 9 9 8 9 9 9 10 10 11
51 11 11
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53 %FORMAT(10I8)
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55 16 15 20 14 8 10 3 6 5 10
56 1 2 2 1 1 1 1 1 4 3
57 2 1 2 2 3 2 1 2 1 1
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60 %FORMAT(10I8)
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63 47 57 4 5 6 9 13 18 24 31
64 39 48 58 7 8 9 10 14 19 25
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66 26 33 41 50 60 16 17 18 19 20
67 21 27 34 42 51 61 22 23 24 25
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73 66
74 %FLAG RESIDUE_LABEL
75 %FORMAT(20a4)
76 UNL
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78 %FORMAT(10I8)
79 1
80 %FLAG BOND_FORCE_CONSTANT
81 %FORMAT(5E16.8)
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84 6.37700000E+02 3.71000000E+02 4.25800000E+02 3.17500000E+02 3.21000000E+02
85 5.00900000E+02 3.52000000E+02 4.61100000E+02 4.88000000E+02 3.41500000E+02
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88 %FORMAT(5E16.8)
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91 1.21830000E+00 1.46760000E+00 1.38020000E+00 1.73540000E+00 1.51560000E+00
92 1.37290000E+00 1.08170000E+00 1.39840000E+00 1.33900000E+00 1.08900000E+00
93 1.42780000E+00 1.08370000E+00 1.08600000E+00
94 %FLAG ANGLE_FORCE_CONSTANT
95 %FORMAT(5E16.8)
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97 4.98000000E+01 4.98000000E+01 5.19000000E+01 4.63000000E+01 4.58000000E+01
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101 4.71000000E+01 7.34000000E+01 4.73000000E+01 4.82000000E+01 6.88000000E+01
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103 6.85000000E+01 6.35000000E+01 6.83000000E+01 5.78000000E+01 6.51000000E+01
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106 %FORMAT(5E16.8)
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108 1.90031530E+00 2.10364625E+00 2.02510640E+00 1.91637234E+00 2.05390434E+00
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111 2.12511381E+00 1.96698691E+00 2.16298747E+00 2.19038915E+00 1.99299233E+00
112 2.11307103E+00 1.86732857E+00 2.24239998E+00 2.09230160E+00 2.14570870E+00
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114 1.91811767E+00 2.10783504E+00 2.04587583E+00 2.09422147E+00 2.11795796E+00
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117 %FORMAT(5E16.8)
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123 %FORMAT(5E16.8)
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125 2.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00
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127 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
128 %FLAG DIHEDRAL_PHASE
129 %FORMAT(5E16.8)
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131 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00
132 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
133 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00
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135 %FORMAT(5E16.8)
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137 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
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146 %FLAG SOLTY
147 %FORMAT(5E16.8)
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153 %FORMAT(5E16.8)
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163 6.01816484E+04 6.78771368E+04 6.20665997E+04 3.69471530E+04 1.22102013E+05
164 4.33325458E+03 3.50301067E+03 4.98586848E+03 8.79040886E+02 3.25969625E+03
165 2.27577561E+03 2.56678134E+03 2.12601181E+03 1.02595236E+03 4.83020816E+03
166 8.90987508E+01 6.63368273E+01 1.07193646E+02 9.14716912E+00 5.94667300E+01
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169 %FORMAT(5E16.8)
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179 9.40505980E+01 1.06076943E+02 1.13252061E+02 9.21192136E+01 1.77491593E+02
180 1.63092814E+01 1.46638650E+01 1.76949863E+01 7.42992380E+00 1.43076527E+01
181 1.82891803E+01 2.06278363E+01 2.09604198E+01 1.53505284E+01 3.53019992E+01
182 2.33864085E+00 2.01792524E+00 2.59456373E+00 7.57919667E-01 1.93248820E+00
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185 %FORMAT(10I8)
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188 7 42 108 7 39 99 9 36 96 7
189 33 90 7 33 93 7 30 84 9 30
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193 %FORMAT(10I8)
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200 6 24 16 3 18 18 0 3 18 0
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203 %FORMAT(10I8)
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207 93 4 57 36 96 4 57 42 102 4
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218 24 51 117 24 21 6 72 26 21 15
219 81 28 18 3 69 29 18 12 78 31
220 18 36 96 34 15 51 117 24 9 0
221 66 29 3 0 66 29 0 3 69 29
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226 54 14 36 39 45 16 36 57 42 17
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282 15 24 -51 -117 19 21 81 -15 -51 19
283 18 78 -12 -48 19 0 75 -9 -48 19
284 21 24 -6 -72 19 0 18 -3 -69 19
285 66 0 -9 -3 19
286 %FLAG DIHEDRALS_WITHOUT_HYDROGEN
287 %FORMAT(10I8)
288 51 15 21 63 6 51 24 27 54 9
289 51 24 27 60 9 45 39 36 57 2
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291 39 36 57 42 2 36 18 12 48 5
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296 30 33 -57 36 2 30 33 57 42 2
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299 27 54 -45 39 15 27 54 -45 39 16
300 24 6 21 63 6 24 27 54 45 8
301 21 6 24 27 6 21 6 -24 51 6
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312 3 18 36 57 1 0 3 18 12 5
313 0 3 18 36 5 0 9 -48 12 18
314 24 54 -27 -60 20 27 6 -24 -51 19
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317 %FORMAT(10I8)
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319 5 7 13 14 17 20 23 24 26 27
320 33 6 8 9 10 18 19 21 22 25
321 28 40 5 7 17 23 24 26 27 7
322 13 14 17 20 24 26 27 33 8 9
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327 19 21 25 38 39 40 41 12 13 14
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335 19 20 21 29 30 33 34 38 39 41
336 23 26 27 19 21 22 25 28 40 21
337 34 38 39 41 29 30 31 32 33 34
338 35 36 37 42 41 25 28 24 26 0
339 0 0 0 40 30 31 32 34 31 32
340 34 32 42 42 34 42 38 39 36 37
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342 %FLAG HBOND_ACOEF
343 %FORMAT(5E16.8)
344
345 %FLAG HBOND_BCOEF
346 %FORMAT(5E16.8)
347
348 %FLAG HBCUT
349 %FORMAT(5E16.8)
350
351 %FLAG AMBER_ATOM_TYPE
352 %FORMAT(20a4)
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354 o cl ha ha ha h4 h4 h4 hc hc hx hx hx hc hx hx hx h1 h1 hn
355 hn hn
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357 %FORMAT(20a4)
358 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
359 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
360 BLA BLA
361 %FLAG JOIN_ARRAY
362 %FORMAT(10I8)
363 0 0 0 0 0 0 0 0 0 0
364 0 0 0 0 0 0 0 0 0 0
365 0 0 0 0 0 0 0 0 0 0
366 0 0 0 0 0 0 0 0 0 0
367 0 0
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369 %FORMAT(10I8)
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371 0 0 0 0 0 0 0 0 0 0
372 0 0 0 0 0 0 0 0 0 0
373 0 0 0 0 0 0 0 0 0 0
374 0 0
375 %FLAG RADIUS_SET
376 %FORMAT(1a80)
377 modified Bondi radii (mbondi)
378 %FLAG RADII
379 %FORMAT(5E16.8)
380 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
381 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
382 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
383 1.70000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00
384 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
385 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
386 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
387 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
388 1.30000000E+00 1.30000000E+00
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390 %FORMAT(5E16.8)
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392 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
393 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
394 7.20000000E-01 7.90000000E-01 7.90000000E-01 7.90000000E-01 7.90000000E-01
395 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
396 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
397 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
398 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
399 8.50000000E-01 8.50000000E-01
400 %FLAG IPOL
401 %FORMAT(1I8)
402 0