Mercurial > repos > chemteam > ambertools_acpype

comparison test-data/cid1.prmtop @ 12:7e0b829bbc22 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f6acbf6f5875904c5b0c69445da0bf44932611c6"
author chemteam
date Tue, 30 Nov 2021 10:00:14 +0000
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11:a0c154146234 12:7e0b829bbc22
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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19 -1.60902909E+00 -5.47762338E+00 -1.52338428E+00 -4.18930677E+00 1.31874785E+01
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
27 %FLAG ATOMIC_NUMBER
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
31 8 17 1 1 1 1 1 1 1 1
32 1 1 1 1 1 1 1 1 1 1
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35 %FORMAT(5E16.8)
36 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
37 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
38 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
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40 1.60000000E+01 3.54500000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
41 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
42 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
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)
47 1 1 1 1 1 1 1 1 1 1
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
52 %FLAG NUMBER_EXCLUDED_ATOMS
53 %FORMAT(10I8)
54 9 12 11 7 9 8 14 7 10 10
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
58 1 1
59 %FLAG NONBONDED_PARM_INDEX
60 %FORMAT(10I8)
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62 56 2 3 5 8 12 17 23 30 38
63 47 57 4 5 6 9 13 18 24 31
64 39 48 58 7 8 9 10 14 19 25
65 32 40 49 59 11 12 13 14 15 20
66 26 33 41 50 60 16 17 18 19 20
67 21 27 34 42 51 61 22 23 24 25
68 26 27 28 35 43 52 62 29 30 31
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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)
82 3.73200000E+02 4.03200000E+02 4.08400000E+02 3.28700000E+02 3.30600000E+02
83 2.83300000E+02 3.38700000E+02 3.00900000E+02 3.30600000E+02 4.27600000E+02
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
86 4.19800000E+02 3.49100000E+02 3.45800000E+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)
96 3.92000000E+01 3.92000000E+01 3.94000000E+01 4.86000000E+01 7.42000000E+01
97 4.98000000E+01 4.98000000E+01 5.19000000E+01 4.63000000E+01 4.58000000E+01
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99 6.29000000E+01 6.26000000E+01 6.86950000E+01 6.34000000E+01 4.83000000E+01
100 4.85000000E+01 6.91000000E+01 6.91000000E+01 4.68000000E+01 6.82000000E+01
101 4.71000000E+01 7.34000000E+01 4.73000000E+01 4.82000000E+01 6.88000000E+01
102 4.81000000E+01 6.31000000E+01 6.48000000E+01 4.66000000E+01 5.75000000E+01
103 6.85000000E+01 6.35000000E+01 6.83000000E+01 5.78000000E+01 6.51000000E+01
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106 %FORMAT(5E16.8)
107 1.89298492E+00 1.91549968E+00 1.87762601E+00 1.88513093E+00 2.14762857E+00
108 1.90031530E+00 2.10364625E+00 2.02510640E+00 1.91637234E+00 2.05390434E+00
109 1.92178286E+00 1.99334139E+00 1.92963685E+00 1.94796281E+00 1.91218355E+00
110 1.94621748E+00 1.91392888E+00 1.98679641E+00 2.10643878E+00 2.05163542E+00
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
113 2.10033012E+00 1.95599133E+00 1.98618554E+00 1.94517029E+00 2.15391175E+00
114 1.91811767E+00 2.10783504E+00 2.04587583E+00 2.09422147E+00 2.11795796E+00
115 2.09474507E+00
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117 %FORMAT(5E16.8)
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119 4.00000000E+00 2.00000000E+00 2.50000000E+00 2.87500000E+00 1.60000000E-01
120 2.00000000E-01 2.50000000E-01 1.80000000E-01 5.30000000E-01 1.50000000E-01
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122 %FLAG DIHEDRAL_PERIODICITY
123 %FORMAT(5E16.8)
124 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00
125 2.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00
126 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00
127 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
128 %FLAG DIHEDRAL_PHASE
129 %FORMAT(5E16.8)
130 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00
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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141 %FORMAT(5E16.8)
142 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
143 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
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146 %FLAG SOLTY
147 %FORMAT(5E16.8)
148 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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150 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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153 %FORMAT(5E16.8)
154 8.19971662E+05 9.24822270E+05 1.04308023E+06 8.82619071E+05 9.95480466E+05
155 9.44293233E+05 5.74393458E+05 6.47841731E+05 6.06829342E+05 3.79876399E+05
156 1.63123475E+06 1.83982239E+06 1.76079018E+06 1.15256113E+06 3.24095688E+06
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161 7.51607703E+03 2.01619733E+04 2.27401052E+04 2.01791425E+04 1.12780457E+04
162 4.14717455E+04 1.21014911E+03 9.55000044E+02 1.41077189E+03 2.01823541E+02
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
167 1.39982777E-01
168 %FLAG LENNARD_JONES_BCOEF
169 %FORMAT(5E16.8)
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174 1.85196588E+01 9.56748258E+01 1.07908863E+02 1.15327881E+02 9.40124296E+01
175 1.80470661E+02 1.66953734E+01 1.50233639E+01 1.12529845E+02 1.26919150E+02
176 1.36131731E+02 1.11805549E+02 2.11915736E+02 2.00642027E+01 1.81057616E+01
177 2.17257828E+01 5.44372326E+01 6.13981767E+01 6.45756063E+01 5.08951803E+01
178 1.03440958E+02 8.61880722E+00 7.65648470E+00 9.41257003E+00 3.56012899E+00
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
183 9.37598976E-02
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185 %FORMAT(10I8)
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187 111 5 45 114 5 42 102 7 42 105
188 7 42 108 7 39 99 9 36 96 7
189 33 90 7 33 93 7 30 84 9 30
190 87 9 15 81 17 12 78 20 9 75
191 20 6 72 22 3 69 23 0 66 23
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193 %FORMAT(10I8)
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195 39 8 36 57 6 33 57 6 30 33
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197 24 27 12 24 51 13 21 63 14 18
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199 18 12 48 19 9 48 19 6 21 21
200 6 24 16 3 18 18 0 3 18 0
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203 %FORMAT(10I8)
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205 105 2 102 42 108 2 90 33 93 2
206 84 30 87 3 57 33 90 4 57 33
207 93 4 57 36 96 4 57 42 102 4
208 57 42 105 4 57 42 108 4 54 45
209 111 6 54 45 114 6 51 15 81 7
210 48 9 75 8 48 12 78 8 45 39
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212 39 30 84 9 39 30 87 9 39 36
213 96 13 39 45 111 15 39 45 114 15
214 36 39 99 9 36 57 123 11 33 30
215 84 9 33 30 87 9 33 57 123 11
216 30 33 90 13 30 33 93 13 30 39
217 99 9 27 54 120 20 24 6 72 21
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
222 0 9 75 31
223 %FLAG ANGLES_WITHOUT_HYDROGEN
224 %FORMAT(10I8)
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226 54 14 36 39 45 16 36 57 42 17
227 33 30 39 16 33 57 36 17 33 57
228 42 17 30 33 57 12 30 39 36 16
229 30 39 45 16 27 24 51 18 27 54
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234 36 37 9 48 12 38 6 21 15 25
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236 51 27 3 0 9 41 3 18 12 41
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243 102 42 57 123 2 99 39 45 111 2
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277 12 18 36 96 1 12 48 9 75 18
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280 3 0 9 75 5 3 18 12 78 5
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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
290 45 54 27 60 8 39 30 -33 57 2
291 39 36 57 42 2 36 18 12 48 5
292 36 39 45 54 2 33 30 -39 36 11
293 33 30 -39 36 12 33 30 -39 36 13
294 33 30 39 45 11 33 30 -39 45 12
295 33 30 -39 45 13 33 57 -36 39 2
296 30 33 -57 36 2 30 33 57 42 2
297 30 39 -36 57 2 30 39 45 54 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
302 21 15 -51 24 4 18 36 39 30 2
303 18 36 39 45 2 18 36 57 33 17
304 18 36 -57 33 2 18 36 57 42 17
305 18 36 -57 42 2 15 21 -6 24 6
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310 6 24 -51 15 4 3 0 9 48 5
311 3 18 -12 48 5 3 18 36 39 1
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
315 6 15 -21 -63 19 3 12 -18 -36 19
316 %FLAG EXCLUDED_ATOMS_LIST
317 %FORMAT(10I8)
318 2 4 5 7 13 17 23 24 26 4
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
323 10 18 22 25 28 40 11 12 13 14
324 15 16 17 20 23 24 27 33 34 42
325 9 10 18 22 25 28 40 10 16 18
326 19 21 22 25 28 40 41 14 16 18
327 19 21 25 38 39 40 41 12 13 14
328 15 16 19 20 29 30 31 32 33 34
329 38 39 42 13 14 15 16 20 29 30
330 31 32 33 34 35 36 37 42 14 15
331 16 17 19 20 24 27 29 30 31 32
332 33 34 35 36 37 38 39 42 15 16
333 19 20 29 30 31 32 33 34 38 39
334 41 42 20 31 32 33 35 36 37 42
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
341 42 37 42 42 39 41 41 0 0 0
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)
353 ca ca cc ca ca cd ca cc cd c c3 c3 c3 c3 c3 c3 nb na n n4
354 o cl ha ha ha h4 h4 h4 hc hc hx hx hx hc hx hx hx h1 h1 hn
355 hn hn
356 %FLAG TREE_CHAIN_CLASSIFICATION
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
368 %FLAG IROTAT
369 %FORMAT(10I8)
370 0 0 0 0 0 0 0 0 0 0
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
389 %FLAG SCREEN
390 %FORMAT(5E16.8)
391 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
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