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Unverified Commit 25f4e982 authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
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Support GROMACS files that use GROMOS force fields (#4028) 



* Support GROMOS bond and angle types

* Support NBFIX with geometric combining rule

* Continuing GROMOS support

* Bug fixes

* Fixes to test case

* Update wrappers/python/openmm/app/gromacstopfile.py
Co-authored-by: default avatarJason Swails <jason@entos.ai>

* Improve logic for handling dihedraltypes

---------
Co-authored-by: default avatarJason Swails <jason@entos.ai>
parent 0c7f2501
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wrappers/python/tests/TestGromacsTopFile.py
View file @ 25f4e982
...@@ -5,6 +5,7 @@ from openmm import * ...@@ -5,6 +5,7 @@ from openmm import *
from openmm.unit import * from openmm.unit import *
from openmm.app.gromacstopfile import _defaultGromacsIncludeDir from openmm.app.gromacstopfile import _defaultGromacsIncludeDir
import openmm.app.element as elem import openmm.app.element as elem
from numpy.testing import assert_allclose
GROMACS_INCLUDE = _defaultGromacsIncludeDir() GROMACS_INCLUDE = _defaultGromacsIncludeDir()
...@@ -227,6 +228,32 @@ class TestGromacsTopFile(unittest.TestCase): ...@@ -227,6 +228,32 @@ class TestGromacsTopFile(unittest.TestCase):
self.assertAlmostEqual(0.106676721, vs.getWeight(1)) self.assertAlmostEqual(0.106676721, vs.getWeight(1))
self.assertAlmostEqual(0.106676721, vs.getWeight(2)) self.assertAlmostEqual(0.106676721, vs.getWeight(2))
def test_GROMOS(self):
"""Test a system using the GROMOS 54a7 force field."""
top = GromacsTopFile('systems/1ppt.top')
gro = GromacsGroFile('systems/1ppt.gro')
system = top.createSystem()
for i, f in enumerate(system.getForces()):
f.setForceGroup(i)
context = Context(system, VerletIntegrator(1*femtosecond), Platform.getPlatformByName('Reference'))
context.setPositions(gro.positions)
energy = {}
for i, f in enumerate(system.getForces()):
energy[f.getName()] = context.getState(getEnergy=True, groups={i}).getPotentialEnergy().value_in_unit(kilojoules_per_mole)
# Compare to energies computed with GROMACS.
assert_allclose(1.12797e+03, energy['GROMOSBondForce'], rtol=1e-4)
assert_allclose(5.59066e+02, energy['GROMOSAngleForce'], rtol=1e-4)
assert_allclose(3.80152e+02, energy['PeriodicTorsionForce'], rtol=1e-4)
assert_allclose(9.59178e+01, energy['HarmonicTorsionForce'], rtol=1e-4)
assert_allclose(2.75307e+02, energy['LennardJonesExceptions'], rtol=1e-4)
assert_allclose(-7.53704e+02, energy['LennardJonesForce'], rtol=1e-4)
assert_allclose(-6.23055e+03+4.36880e+03, energy['NonbondedForce'], rtol=1e-4)
total = context.getState(getEnergy=True).getPotentialEnergy().value_in_unit(kilojoules_per_mole)
assert_allclose(-1.77020e+02, total, rtol=1e-3)
if __name__ == '__main__': if __name__ == '__main__':
unittest.main() unittest.main()
wrappers/python/tests/systems/1ppt.gro 0 → 100644
View file @ 25f4e982
Georgetown Riga Oslo Madrid Amsterdam Chisinau Stockholm
391
1GLY N 1 0.230 -0.964 1.825
1GLY H1 2 0.296 -0.897 1.860
1GLY H2 3 0.172 -0.996 1.901
1GLY H3 4 0.278 -1.041 1.785
1GLY CA 5 0.147 -0.902 1.725
1GLY C 6 0.045 -0.998 1.670
1GLY O 7 0.021 -1.107 1.735
2PRO N 8 -0.017 -0.967 1.562
2PRO CA 9 -0.113 -1.061 1.496
2PRO CB 10 -0.172 -0.983 1.378
2PRO CG 11 -0.082 -0.868 1.355
2PRO CD 12 0.011 -0.845 1.478
2PRO C 13 -0.038 -1.182 1.449
2PRO O 14 0.078 -1.186 1.408
3SER N 15 -0.118 -1.292 1.457
3SER H 16 -0.211 -1.287 1.495
3SER CA 17 -0.063 -1.419 1.405
3SER CB 18 -0.136 -1.536 1.457
3SER OG 19 -0.266 -1.523 1.421
3SER HG 20 -0.317 -1.602 1.455
3SER C 21 -0.064 -1.419 1.249
3SER O 22 -0.115 -1.333 1.183
4GLN N 23 0.024 -1.500 1.196
4GLN H 24 0.075 -1.564 1.254
4GLN CA 25 0.049 -1.494 1.048
4GLN CB 26 0.164 -1.589 1.011
4GLN CG 27 0.218 -1.570 0.870
4GLN CD 28 0.331 -1.667 0.837
4GLN OE1 29 0.372 -1.676 0.721
4GLN NE2 30 0.386 -1.740 0.932
4GLN HE21 31 0.354 -1.732 1.026
4GLN HE22 32 0.460 -1.804 0.909
4GLN C 33 -0.077 -1.538 0.973
4GLN O 34 -0.133 -1.645 1.002
5PRO N 35 -0.120 -1.465 0.875
5PRO CA 36 -0.241 -1.497 0.809
5PRO CB 37 -0.280 -1.385 0.715
5PRO CG 38 -0.181 -1.275 0.744
5PRO CD 39 -0.077 -1.319 0.841
5PRO C 40 -0.226 -1.630 0.726
5PRO O 41 -0.118 -1.660 0.682
6THR N 42 -0.338 -1.692 0.717
6THR H 43 -0.417 -1.658 0.769
6THR CA 44 -0.355 -1.816 0.631
6THR CB 45 -0.475 -1.891 0.688
6THR OG1 46 -0.404 -1.950 0.807
6THR HG1 47 -0.468 -2.006 0.861
6THR CG2 48 -0.480 -2.026 0.606
6THR C 49 -0.375 -1.775 0.486
6THR O 50 -0.469 -1.704 0.452
7TYR N 51 -0.289 -1.821 0.395
7TYR H 52 -0.209 -1.871 0.427
7TYR CA 53 -0.306 -1.802 0.250
7TYR CB 54 -0.183 -1.859 0.179
7TYR CG 55 -0.191 -1.841 0.026
7TYR CD1 56 -0.203 -1.712 -0.028
7TYR HD1 57 -0.207 -1.633 0.032
7TYR CD2 58 -0.188 -1.952 -0.059
7TYR HD2 59 -0.182 -2.044 -0.020
7TYR CE1 60 -0.209 -1.695 -0.167
7TYR HE1 61 -0.217 -1.603 -0.206
7TYR CE2 62 -0.194 -1.934 -0.198
7TYR HE2 63 -0.192 -2.014 -0.258
7TYR CZ 64 -0.204 -1.806 -0.252
7TYR OH 65 -0.207 -1.788 -0.387
7TYR HH 66 -0.202 -1.876 -0.432
7TYR C 67 -0.433 -1.874 0.201
7TYR O 68 -0.454 -1.993 0.229
8PRO N 69 -0.526 -1.807 0.144
8PRO CA 70 -0.657 -1.863 0.100
8PRO CB 71 -0.749 -1.740 0.080
8PRO CG 72 -0.658 -1.631 0.043
8PRO CD 73 -0.523 -1.661 0.117
8PRO C 74 -0.649 -1.953 -0.019
8PRO O 75 -0.758 -2.024 -0.051
9GLY N 76 -0.538 -1.974 -0.086
9GLY H 77 -0.453 -1.926 -0.062
9GLY CA 78 -0.542 -2.073 -0.198
9GLY C 79 -0.526 -1.986 -0.321
9GLY O 80 -0.579 -1.878 -0.334
10ASP N 81 -0.463 -2.046 -0.425
10ASP H 82 -0.421 -2.136 -0.409
10ASP CA 83 -0.452 -1.987 -0.561
10ASP CB 84 -0.370 -2.077 -0.652
10ASP CG 85 -0.222 -2.089 -0.612
10ASP OD1 86 -0.152 -2.189 -0.654
10ASP OD2 87 -0.168 -2.001 -0.535
10ASP C 88 -0.589 -1.964 -0.623
10ASP O 89 -0.608 -1.870 -0.701
11ASP N 90 -0.681 -2.049 -0.592
11ASP H 91 -0.662 -2.120 -0.524
11ASP CA 92 -0.811 -2.041 -0.654
11ASP CB 93 -0.868 -2.181 -0.685
11ASP CG 94 -0.779 -2.257 -0.783
11ASP OD1 95 -0.740 -2.200 -0.891
11ASP OD2 96 -0.743 -2.378 -0.756
11ASP C 97 -0.914 -1.968 -0.569
11ASP O 98 -1.027 -1.945 -0.615
12ALA N 99 -0.861 -1.889 -0.477
12ALA H 100 -0.763 -1.881 -0.461
12ALA CA 101 -0.962 -1.813 -0.402
12ALA CB 102 -0.883 -1.758 -0.279
12ALA C 103 -1.010 -1.693 -0.482
12ALA O 104 -0.948 -1.647 -0.578
13PRO N 105 -1.137 -1.655 -0.469
13PRO CA 106 -1.198 -1.541 -0.547
13PRO CB 107 -1.342 -1.524 -0.491
13PRO CG 108 -1.350 -1.601 -0.366
13PRO CD 109 -1.224 -1.688 -0.348
13PRO C 110 -1.119 -1.412 -0.521
13PRO O 111 -1.052 -1.396 -0.403
14VAL N 112 -1.118 -1.319 -0.613
14VAL H 113 -1.172 -1.329 -0.696
14VAL CA 114 -1.034 -1.195 -0.591
14VAL CB 115 -1.048 -1.111 -0.716
14VAL CG1 116 -0.981 -0.975 -0.706
14VAL CG2 117 -1.001 -1.187 -0.843
14VAL C 118 -1.067 -1.123 -0.461
14VAL O 119 -0.973 -1.072 -0.390
15GLU N 120 -1.184 -1.132 -0.411
15GLU H 121 -1.254 -1.188 -0.455
15GLU CA 122 -1.214 -1.055 -0.285
15GLU CB 123 -1.371 -1.055 -0.259
15GLU CG 124 -1.421 -1.185 -0.196
15GLU CD 125 -1.556 -1.170 -0.125
15GLU OE1 126 -1.615 -1.273 -0.076
15GLU OE2 127 -1.611 -1.053 -0.116
15GLU C 128 -1.145 -1.117 -0.170
15GLU O 129 -1.117 -1.038 -0.076
16ASP N 130 -1.132 -1.250 -0.170
16ASP H 131 -1.180 -1.303 -0.239
16ASP CA 132 -1.049 -1.319 -0.072
16ASP CB 133 -1.071 -1.467 -0.064
16ASP CG 134 -1.211 -1.502 -0.015
16ASP OD1 135 -1.257 -1.621 -0.034
16ASP OD2 136 -1.282 -1.413 0.044
16ASP C 137 -0.900 -1.298 -0.096
16ASP O 138 -0.824 -1.284 0.001
17LEU N 139 -0.848 -1.279 -0.211
17LEU H 140 -0.901 -1.287 -0.295
17LEU CA 141 -0.703 -1.244 -0.213
17LEU CB 142 -0.665 -1.247 -0.363
17LEU CG 143 -0.652 -1.393 -0.406
17LEU CD1 144 -0.625 -1.392 -0.558
17LEU CD2 145 -0.537 -1.466 -0.326
17LEU C 146 -0.681 -1.098 -0.172
17LEU O 147 -0.581 -1.072 -0.116
18ILE N 148 -0.779 -1.008 -0.188
18ILE H 149 -0.862 -1.034 -0.236
18ILE CA 150 -0.768 -0.868 -0.135
18ILE CB 151 -0.882 -0.787 -0.196
18ILE CG1 152 -0.851 -0.756 -0.345
18ILE CG2 153 -0.897 -0.660 -0.112
18ILE CD 154 -0.964 -0.695 -0.412
18ILE C 155 -0.779 -0.875 0.018
18ILE O 156 -0.694 -0.810 0.082
19ARG N 157 -0.870 -0.954 0.077
19ARG H 158 -0.939 -1.004 0.024
19ARG CA 159 -0.864 -0.964 0.228
19ARG CB 160 -0.974 -1.058 0.260
19ARG CG 161 -1.101 -0.986 0.312
19ARG CD 162 -1.221 -1.074 0.360
19ARG NE 163 -1.324 -1.059 0.262
19ARG HE 164 -1.288 -1.079 0.171
19ARG CZ 165 -1.456 -1.026 0.252
19ARG NH1 166 -1.565 -0.993 0.345
19ARG HH11 167 -1.548 -0.992 0.444
19ARG HH12 168 -1.656 -0.972 0.310
19ARG NH2 169 -1.488 -1.017 0.133
19ARG HH21 170 -1.419 -1.033 0.062
19ARG HH22 171 -1.581 -0.993 0.108
19ARG C 172 -0.727 -1.018 0.272
19ARG O 173 -0.674 -0.980 0.377
20PHE N 174 -0.670 -1.122 0.213
20PHE H 175 -0.718 -1.165 0.136
20PHE CA 176 -0.544 -1.178 0.255
20PHE CB 177 -0.510 -1.297 0.165
20PHE CG 178 -0.371 -1.351 0.195
20PHE CD1 179 -0.267 -1.333 0.103
20PHE HD1 180 -0.283 -1.285 0.017
20PHE CD2 181 -0.349 -1.418 0.315
20PHE HD2 182 -0.424 -1.431 0.380
20PHE CE1 183 -0.139 -1.383 0.133
20PHE HE1 184 -0.064 -1.371 0.068
20PHE CE2 185 -0.222 -1.468 0.344
20PHE HE2 186 -0.206 -1.516 0.430
20PHE CZ 187 -0.117 -1.450 0.254
20PHE HZ 188 -0.026 -1.485 0.275
20PHE C 189 -0.437 -1.069 0.239
20PHE O 190 -0.349 -1.054 0.325
21TYR N 191 -0.435 -0.992 0.128
21TYR H 192 -0.505 -1.009 0.059
21TYR CA 193 -0.340 -0.888 0.101
21TYR CB 194 -0.382 -0.814 -0.027
21TYR CG 195 -0.306 -0.687 -0.056
21TYR CD1 196 -0.173 -0.692 -0.099
21TYR HD1 197 -0.128 -0.781 -0.112
21TYR CD2 198 -0.371 -0.565 -0.038
21TYR HD2 199 -0.466 -0.563 -0.007
21TYR CE1 200 -0.104 -0.573 -0.125
21TYR HE1 201 -0.009 -0.576 -0.156
21TYR CE2 202 -0.302 -0.447 -0.062
21TYR HE2 203 -0.348 -0.359 -0.049
21TYR CZ 204 -0.169 -0.451 -0.106
21TYR OH 205 -0.104 -0.333 -0.129
21TYR HH 206 -0.165 -0.257 -0.110
21TYR C 207 -0.341 -0.790 0.218
21TYR O 208 -0.236 -0.753 0.272
22ASP N 209 -0.464 -0.747 0.259
22ASP H 210 -0.547 -0.782 0.215
22ASP CA 211 -0.473 -0.647 0.369
22ASP CB 212 -0.619 -0.606 0.385
22ASP CG 213 -0.671 -0.516 0.275
22ASP OD1 214 -0.797 -0.512 0.249
22ASP OD2 215 -0.589 -0.443 0.207
22ASP C 216 -0.421 -0.709 0.498
22ASP O 217 -0.357 -0.640 0.578
23ASN N 218 -0.451 -0.839 0.527
23ASN H 219 -0.503 -0.894 0.463
23ASN CA 220 -0.404 -0.895 0.654
23ASN CB 221 -0.472 -1.025 0.686
23ASN CG 222 -0.619 -1.011 0.726
23ASN OD1 223 -0.684 -1.128 0.724
23ASN ND2 224 -0.669 -0.904 0.758
23ASN HD21 225 -0.614 -0.821 0.759
23ASN HD22 226 -0.766 -0.900 0.784
23ASN C 227 -0.251 -0.914 0.640
23ASN O 228 -0.184 -0.894 0.745
24LEU N 229 -0.199 -0.951 0.527
24LEU H 230 -0.256 -0.967 0.446
24LEU CA 231 -0.045 -0.968 0.521
24LEU CB 232 -0.020 -1.015 0.380
24LEU CG 233 0.128 -1.048 0.355
24LEU CD1 234 0.176 -1.147 0.454
24LEU CD2 235 0.150 -1.101 0.208
24LEU C 236 0.017 -0.827 0.543
24LEU O 237 0.122 -0.826 0.598
25GLN N 238 -0.041 -0.720 0.491
25GLN H 239 -0.124 -0.733 0.436
25GLN CA 240 0.009 -0.588 0.510
25GLN CB 241 -0.081 -0.483 0.443
25GLN CG 242 -0.028 -0.340 0.449
25GLN CD 243 -0.092 -0.250 0.342
25GLN OE1 244 -0.040 -0.143 0.313
25GLN NE2 245 -0.203 -0.289 0.281
25GLN HE21 246 -0.245 -0.376 0.304
25GLN HE22 247 -0.244 -0.230 0.212
25GLN C 248 0.019 -0.554 0.658
25GLN O 249 0.126 -0.515 0.706
26GLN N 250 -0.086 -0.575 0.731
26GLN H 251 -0.170 -0.605 0.686
26GLN CA 252 -0.086 -0.556 0.876
26GLN CB 253 -0.227 -0.587 0.930
26GLN CG 254 -0.236 -0.575 1.082
26GLN CD 255 -0.233 -0.430 1.131
26GLN OE1 256 -0.241 -0.405 1.252
26GLN NE2 257 -0.222 -0.331 1.044
26GLN HE21 258 -0.216 -0.351 0.947
26GLN HE22 259 -0.221 -0.236 1.076
26GLN C 260 0.031 -0.629 0.940
26GLN O 261 0.101 -0.592 1.027
27TYR N 262 0.037 -0.763 0.916
27TYR H 263 -0.033 -0.802 0.856
27TYR CA 264 0.136 -0.852 0.970
27TYR CB 265 0.111 -0.995 0.912
27TYR CG 266 0.212 -1.099 0.959
27TYR CD1 267 0.312 -1.144 0.873
27TYR HD1 268 0.317 -1.109 0.779
27TYR CD2 269 0.204 -1.148 1.090
27TYR HD2 270 0.132 -1.117 1.151
27TYR CE1 271 0.406 -1.238 0.917
27TYR HE1 272 0.478 -1.270 0.855
27TYR CE2 273 0.298 -1.242 1.135
27TYR HE2 274 0.293 -1.278 1.228
27TYR CZ 275 0.400 -1.286 1.049
27TYR OH 276 0.493 -1.375 1.092
27TYR HH 277 0.474 -1.399 1.187
27TYR C 278 0.276 -0.804 0.936
27TYR O 279 0.362 -0.794 1.025
28LEU N 280 0.305 -0.774 0.817
28LEU H 281 0.234 -0.782 0.747
28LEU CA 282 0.434 -0.728 0.778
28LEU CB 283 0.461 -0.714 0.631
28LEU CG 284 0.449 -0.851 0.556
28LEU CD1 285 0.443 -0.825 0.397
28LEU CD2 286 0.576 -0.936 0.584
28LEU C 287 0.468 -0.591 0.848
28LEU O 288 0.589 -0.581 0.893
29ASN N 289 0.374 -0.499 0.853
29ASN H 290 0.286 -0.511 0.807
29ASN CA 291 0.406 -0.373 0.933
29ASN CB 292 0.275 -0.289 0.939
29ASN CG 293 0.258 -0.213 0.808
29ASN OD1 294 0.156 -0.147 0.790
29ASN ND2 295 0.354 -0.220 0.717
29ASN HD21 296 0.436 -0.275 0.735
29ASN HD22 297 0.345 -0.170 0.631
29ASN C 298 0.450 -0.408 1.075
29ASN O 299 0.525 -0.332 1.138
30VAL N 300 0.381 -0.504 1.146
30VAL H 301 0.309 -0.555 1.098
30VAL CA 302 0.407 -0.535 1.282
30VAL CB 303 0.296 -0.625 1.346
30VAL CG1 304 0.353 -0.659 1.495
30VAL CG2 305 0.168 -0.544 1.367
30VAL C 306 0.538 -0.603 1.295
30VAL O 307 0.627 -0.568 1.383
31VAL N 308 0.570 -0.697 1.204
31VAL H 309 0.507 -0.717 1.128
31VAL CA 310 0.700 -0.770 1.216
31VAL CB 311 0.684 -0.881 1.098
31VAL CG1 312 0.822 -0.944 1.076
31VAL CG2 313 0.584 -0.991 1.134
31VAL C 314 0.816 -0.678 1.196
31VAL O 315 0.930 -0.700 1.240
32THR N 316 0.804 -0.585 1.102
32THR H 317 0.720 -0.583 1.047
32THR CA 318 0.907 -0.486 1.074
32THR CB 319 0.883 -0.434 0.934
32THR OG1 320 0.776 -0.357 0.906
32THR HG1 321 0.778 -0.332 0.809
32THR CG2 322 0.961 -0.485 0.844
32THR C 323 0.897 -0.362 1.169
32THR O 324 0.988 -0.275 1.152
33ARG N 325 0.815 -0.360 1.267
33ARG H 326 0.756 -0.440 1.278
33ARG CA 327 0.799 -0.250 1.366
33ARG CB 328 0.924 -0.238 1.456
33ARG CG 329 0.971 -0.373 1.507
33ARG CD 330 1.087 -0.361 1.604
33ARG NE 331 1.055 -0.281 1.722
33ARG HE 332 1.080 -0.184 1.722
33ARG CZ 333 0.994 -0.331 1.830
33ARG NH1 334 0.957 -0.460 1.835
33ARG HH11 335 0.976 -0.520 1.758
33ARG HH12 336 0.912 -0.496 1.917
33ARG NH2 337 0.965 -0.258 1.939
33ARG HH21 338 0.989 -0.161 1.943
33ARG HH22 339 0.919 -0.301 2.017
33ARG C 340 0.779 -0.117 1.294
33ARG O 341 0.804 -0.009 1.351
34HIS N 342 0.703 -0.123 1.190
34HIS H 343 0.662 -0.210 1.162
34HIS CA 344 0.678 0.004 1.110
34HIS CB 345 0.759 -0.001 0.988
34HIS CG 346 0.761 0.129 0.910
34HIS ND1 347 0.695 0.143 0.788
34HIS CD2 348 0.820 0.249 0.936
34HIS HD2 349 0.875 0.271 1.016
34HIS CE1 350 0.714 0.267 0.745
34HIS HE1 351 0.678 0.305 0.660
34HIS NE2 352 0.788 0.331 0.833
34HIS HE2 353 0.817 0.426 0.825
34HIS C 354 0.529 0.016 1.080
34HIS O 355 0.484 -0.014 0.969
35ARG N 356 0.452 0.054 1.188
35ARG H 357 0.499 0.078 1.273
35ARG CA 358 0.311 0.062 1.185
35ARG CB 359 0.255 0.064 1.331
35ARG CG 360 0.285 -0.071 1.399
35ARG CD 361 0.248 -0.079 1.548
35ARG NE 362 0.331 -0.175 1.622
35ARG HE 363 0.430 -0.162 1.619
35ARG CZ 364 0.284 -0.277 1.694
35ARG NH1 365 0.152 -0.301 1.704
35ARG HH11 366 0.087 -0.241 1.656
35ARG HH12 367 0.119 -0.378 1.758
35ARG NH2 368 0.361 -0.363 1.762
35ARG HH21 369 0.461 -0.353 1.761
35ARG HH22 370 0.320 -0.438 1.814
35ARG C 371 0.264 0.188 1.113
35ARG O 372 0.145 0.223 1.117
36TYR N 373 0.336 0.261 1.044
36TYR H 374 0.435 0.265 1.063
36TYR CA 375 0.276 0.345 0.930
36TYR CB 376 0.402 0.433 0.879
36TYR CG 377 0.473 0.479 1.006
36TYR CD1 378 0.567 0.396 1.068
36TYR HD1 379 0.588 0.306 1.030
36TYR CD2 380 0.442 0.604 1.062
36TYR HD2 381 0.373 0.662 1.019
36TYR CE1 382 0.633 0.439 1.184
36TYR HE1 383 0.701 0.380 1.228
36TYR CE2 384 0.508 0.647 1.177
36TYR HE2 385 0.487 0.736 1.217
36TYR CZ 386 0.604 0.565 1.238
36TYR OH 387 0.670 0.609 1.349
36TYR HH 388 0.638 0.700 1.373
36TYR C 389 0.233 0.248 0.820
36TYR O1 390 0.317 0.172 0.767
36TYR O2 391 0.128 0.214 0.789
10 10 10 0.00000 0.00000 0.00000 0.00000 -0.74749 0.00000
wrappers/python/tests/systems/1ppt.top 0 → 100644
View file @ 25f4e982
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