3 "solvent_topology": "src/testutils/simulationdatabase/spc216.top",
4 "solvent_structure": "src/testutils/simulationdatabase/spc216.gro"
7 "#include \"oplsaa.ff/forcefield.itp\"",
9 "; Include water topology",
10 "#include \"oplsaa.ff/tip3p.itp\"",
20 "solvent_structure": [
21 "216 water molecules",
23 " 1SOL OW 1 0.005 0.600 0.244 0.1823 -0.4158 0.4875",
24 " 1SOL HW1 2 -0.017 0.690 0.270 -1.7457 -0.5883 -0.4604",
25 " 1SOL HW2 3 0.051 0.610 0.161 2.5085 -0.1501 1.7627",
26 " 2SOL OW 4 0.155 0.341 0.735 0.6282 0.4390 0.0015",
27 " 2SOL HW1 5 0.140 0.284 0.660 -0.3206 0.0700 0.4631",
28 " 2SOL HW2 6 0.081 0.402 0.734 -0.1556 -0.4529 1.4404",
29 " 3SOL OW 7 1.853 0.500 0.554 0.0780 0.6477 0.1596",
30 " 3SOL HW1 8 1.788 0.505 0.484 -0.5409 -1.2601 0.5636",
31 " 3SOL HW2 9 1.809 0.533 0.632 -0.0335 0.4430 0.1829",
32 " 4SOL OW 10 0.732 1.356 1.314 0.3818 -0.1526 0.0053",
33 " 4SOL HW1 11 0.724 1.291 1.245 -0.6376 0.1642 -0.1766",
34 " 4SOL HW2 12 0.767 1.434 1.270 0.7292 -0.2888 0.0444",
35 " 5SOL OW 13 1.746 1.593 0.575 -0.4779 -0.0868 0.0596",
36 " 5SOL HW1 14 1.735 1.666 0.637 0.2545 -0.2925 0.4446",
37 " 5SOL HW2 15 1.708 1.518 0.621 1.8857 -0.6672 1.1321",
38 " 6SOL OW 16 1.759 0.582 0.800 0.1066 0.3638 0.1453",
39 " 6SOL HW1 17 1.673 0.542 0.815 0.2653 -0.5059 -1.2580",
40 " 6SOL HW2 18 1.787 0.608 0.888 -0.6999 -1.1652 0.8946",
41 " 7SOL OW 19 0.965 0.529 0.941 0.0464 0.6791 -0.5470",
42 " 7SOL HW1 20 0.912 0.531 1.020 0.7588 -0.9814 -0.0074",
43 " 7SOL HW2 21 0.902 0.533 0.869 -0.5440 3.3012 0.0802",
44 " 8SOL OW 22 0.091 0.598 1.836 0.0326 0.2995 0.5048",
45 " 8SOL HW1 23 0.091 0.507 1.806 -1.9591 0.6076 -0.4926",
46 " 8SOL HW2 24 0.174 0.634 1.804 0.0499 -0.6923 -0.5988",
47 " 9SOL OW 25 0.796 1.279 0.780 0.0287 0.9120 0.0338",
48 " 9SOL HW1 26 0.731 1.331 0.734 -0.7066 0.7743 0.9173",
49 " 9SOL HW2 27 0.799 1.196 0.733 0.1127 1.1975 -0.4621",
50 " 10SOL OW 28 0.737 0.813 0.145 -0.2045 -0.2755 -0.1129",
51 " 10SOL HW1 29 0.765 0.723 0.130 2.0853 0.6254 -1.4381",
52 " 10SOL HW2 30 0.771 0.835 0.231 0.8150 -0.0891 -0.5595",
53 " 11SOL OW 31 0.547 1.092 0.477 0.7492 -0.2399 -0.7211",
54 " 11SOL HW1 32 0.529 1.089 0.571 -1.6704 -1.5609 -1.1701",
55 " 11SOL HW2 33 0.463 1.072 0.436 1.8685 -0.1447 -3.1641",
56 " 12SOL OW 34 0.729 1.093 1.672 -0.3320 -0.4160 -0.1770",
57 " 12SOL HW1 35 0.781 1.129 1.744 -3.0691 0.8046 1.2710",
58 " 12SOL HW2 36 0.762 1.004 1.660 -0.3590 -0.9619 3.2122",
59 " 13SOL OW 37 0.570 1.373 1.080 0.5042 -0.2319 -0.2229",
60 " 13SOL HW1 38 0.625 1.297 1.099 -1.3369 -1.5288 0.0461",
61 " 13SOL HW2 39 0.544 1.361 0.988 -1.9170 -1.3747 0.5551",
62 " 14SOL OW 40 1.431 1.407 1.448 -0.0622 0.3206 -0.1113",
63 " 14SOL HW1 41 1.471 1.367 1.526 -0.0250 -0.0867 -0.3344",
64 " 14SOL HW2 42 1.398 1.332 1.397 -0.3689 0.6034 -0.3325",
65 " 15SOL OW 43 0.544 0.321 1.628 0.2713 0.2958 -0.0287",
66 " 15SOL HW1 44 0.458 0.278 1.627 0.2912 0.2480 0.2043",
67 " 15SOL HW2 45 0.579 0.307 1.540 0.4867 -0.5991 0.1932",
68 " 16SOL OW 46 1.482 0.418 0.684 0.2029 0.6095 -0.1120",
69 " 16SOL HW1 47 1.396 0.411 0.641 -0.0022 0.9048 0.2426",
70 " 16SOL HW2 48 1.490 0.336 0.734 -0.2046 0.9013 0.4457",
71 " 17SOL OW 49 0.383 1.854 0.680 -0.5139 0.5358 0.4888",
72 " 17SOL HW1 50 0.421 1.821 0.599 0.7665 0.7680 0.9853",
73 " 17SOL HW2 51 0.458 1.885 0.731 -1.3106 0.4418 1.7385",
74 " 18SOL OW 52 1.132 1.589 1.714 0.2895 -0.1975 -0.0185",
75 " 18SOL HW1 53 1.043 1.553 1.717 0.5306 -0.7027 2.3217",
76 " 18SOL HW2 54 1.155 1.588 1.621 -0.5281 -4.1539 -0.3015",
77 " 19SOL OW 55 0.395 1.440 0.467 0.5492 0.0979 0.3540",
78 " 19SOL HW1 56 0.368 1.353 0.437 -0.1402 0.0430 1.1291",
79 " 19SOL HW2 57 0.315 1.491 0.468 1.3744 1.5434 -2.6982",
80 " 20SOL OW 58 0.305 1.125 0.948 0.2111 -0.2977 -0.8856",
81 " 20SOL HW1 59 0.295 1.202 0.892 2.3617 0.9048 0.3267",
82 " 20SOL HW2 60 0.271 1.153 1.033 0.1365 -1.0047 -0.6756",
83 " 21SOL OW 61 0.724 1.826 1.501 0.0298 0.4019 -0.0972",
84 " 21SOL HW1 62 0.768 1.794 1.579 -0.4863 -1.1317 -0.4356",
85 " 21SOL HW2 63 0.660 1.759 1.479 0.8721 0.2961 -2.4245",
86 " 22SOL OW 64 0.514 0.998 0.125 0.6098 0.7181 -0.7434",
87 " 22SOL HW1 65 0.597 0.957 0.101 0.9105 1.6725 -1.3616",
88 " 22SOL HW2 66 0.482 1.036 0.043 -0.2917 0.6175 -0.4394",
89 " 23SOL OW 67 1.315 0.291 1.516 -0.0316 0.1776 0.0042",
90 " 23SOL HW1 68 1.404 0.271 1.488 -0.3833 -0.6259 -0.5615",
91 " 23SOL HW2 69 1.300 0.382 1.490 -0.3373 -0.5364 -2.3890",
92 " 24SOL OW 70 0.062 0.829 0.562 -0.1329 -0.4901 0.1105",
93 " 24SOL HW1 71 0.100 0.870 0.484 -0.6830 -0.5973 -0.2147",
94 " 24SOL HW2 72 -0.009 0.888 0.588 -1.4347 -1.6123 -0.8158",
95 " 25SOL OW 73 0.236 1.600 0.680 0.0347 -0.3240 0.4242",
96 " 25SOL HW1 74 0.202 1.585 0.592 1.3235 -1.8349 0.1530",
97 " 25SOL HW2 75 0.267 1.691 0.679 -0.8062 -0.0476 -0.3902",
98 " 26SOL OW 76 0.071 1.691 0.164 0.0618 -0.1646 0.2129",
99 " 26SOL HW1 77 0.075 1.759 0.097 -0.3582 -0.6286 -0.2942",
100 " 26SOL HW2 78 0.089 1.609 0.116 1.2034 -0.3431 0.9259",
101 " 27SOL OW 79 1.692 0.825 0.708 -0.5641 -0.5462 -0.0453",
102 " 27SOL HW1 80 1.604 0.794 0.687 -0.6763 -0.2255 -0.0492",
103 " 27SOL HW2 81 1.733 0.751 0.752 -1.0728 -0.4631 0.5871",
104 " 28SOL OW 82 1.579 1.053 0.254 -0.8033 -0.0906 -0.0352",
105 " 28SOL HW1 83 1.484 1.038 0.253 -0.5163 -1.9637 -0.8677",
106 " 28SOL HW2 84 1.612 0.993 0.321 -0.3926 1.8899 1.5777",
107 " 29SOL OW 85 0.255 0.444 1.549 -0.3923 0.0985 0.0998",
108 " 29SOL HW1 86 0.315 0.457 1.623 -0.3069 1.0962 -0.1358",
109 " 29SOL HW2 87 0.201 0.370 1.575 0.7050 -0.5864 0.4719",
110 " 30SOL OW 88 0.517 1.454 0.771 0.5258 0.3188 0.1433",
111 " 30SOL HW1 89 0.540 1.448 0.678 -0.7306 1.1517 -0.2395",
112 " 30SOL HW2 90 0.432 1.499 0.771 -0.5682 -1.6745 1.5617",
113 " 31SOL OW 91 1.290 1.247 1.248 -0.1525 -0.1170 -0.3420",
114 " 31SOL HW1 92 1.225 1.308 1.284 0.8657 0.1540 1.1053",
115 " 31SOL HW2 93 1.238 1.177 1.208 -1.3298 0.9308 -0.6961",
116 " 32SOL OW 94 1.161 0.046 0.549 -0.7899 0.0165 -0.2292",
117 " 32SOL HW1 95 1.234 0.006 0.596 -1.1893 -0.2501 0.1682",
118 " 32SOL HW2 96 1.172 0.017 0.459 -0.7270 -0.4863 -0.0610",
119 " 33SOL OW 97 0.200 0.931 1.248 0.1834 -0.0182 -0.3383",
120 " 33SOL HW1 98 0.256 0.920 1.171 0.0813 -1.0292 -0.2797",
121 " 33SOL HW2 99 0.213 0.850 1.299 -0.7054 0.0873 0.0770",
122 " 34SOL OW 100 1.653 0.813 0.403 -0.4229 0.4610 -0.5574",
123 " 34SOL HW1 101 1.632 0.721 0.384 0.8351 0.2066 -0.7345",
124 " 34SOL HW2 102 1.697 0.810 0.488 -0.8967 0.9684 -0.2935",
125 " 35SOL OW 103 1.138 1.632 1.408 0.2235 0.1534 -0.3000",
126 " 35SOL HW1 104 1.106 1.554 1.363 2.5410 -2.2790 2.0813",
127 " 35SOL HW2 105 1.080 1.702 1.379 -2.4493 -2.5989 -1.8891",
128 " 36SOL OW 106 0.309 0.377 1.834 -0.4182 -0.4312 -0.3901",
129 " 36SOL HW1 107 0.270 0.293 1.810 1.5773 -1.5836 0.2316",
130 " 36SOL HW2 108 0.356 0.359 1.915 -0.2928 1.3958 -0.0364",
131 " 37SOL OW 109 1.437 1.245 1.000 -0.0010 0.2071 -0.1808",
132 " 37SOL HW1 110 1.416 1.156 0.973 -1.6468 1.1111 -1.9656",
133 " 37SOL HW2 111 1.405 1.252 1.090 0.6670 -1.1529 0.1781",
134 " 38SOL OW 112 1.424 1.753 0.580 0.2135 -0.3184 0.0506",
135 " 38SOL HW1 113 1.415 1.709 0.496 -0.3394 -0.8115 0.3676",
136 " 38SOL HW2 114 1.382 1.694 0.643 -0.0567 0.4046 0.5551",
137 " 39SOL OW 115 0.842 0.793 0.396 -0.1790 -0.0812 -0.1655",
138 " 39SOL HW1 116 0.827 0.699 0.405 0.8753 -0.1486 1.0973",
139 " 39SOL HW2 117 0.773 0.834 0.448 -0.1571 -0.1809 -0.0577",
140 " 40SOL OW 118 1.184 0.226 0.775 0.0987 0.3445 -0.0968",
141 " 40SOL HW1 119 1.151 0.212 0.686 1.4235 1.3947 -0.7627",
142 " 40SOL HW2 120 1.273 0.191 0.774 -0.0295 -0.0600 0.9650",
143 " 41SOL OW 121 1.645 1.631 0.294 -0.1345 0.2473 -0.0927",
144 " 41SOL HW1 122 1.700 1.553 0.302 3.4777 2.7807 1.0014",
145 " 41SOL HW2 123 1.633 1.661 0.384 -2.3958 0.4256 -0.4190",
146 " 42SOL OW 124 0.990 0.346 1.386 0.0430 0.1267 -0.1927",
147 " 42SOL HW1 125 1.000 0.372 1.477 -2.1829 -1.0234 0.4135",
148 " 42SOL HW2 126 1.076 0.311 1.362 1.1511 1.9943 0.9059",
149 " 43SOL OW 127 1.202 0.168 0.212 -1.0083 0.3755 0.1937",
150 " 43SOL HW1 128 1.264 0.196 0.145 0.7411 -0.2800 1.5089",
151 " 43SOL HW2 129 1.128 0.131 0.163 0.1573 0.0522 -1.3518",
152 " 44SOL OW 130 1.107 1.012 1.474 0.1787 -0.3903 0.2368",
153 " 44SOL HW1 131 1.103 1.064 1.393 -2.8553 -3.0802 -1.4572",
154 " 44SOL HW2 132 1.098 1.077 1.544 2.7027 1.9887 -1.5560",
155 " 45SOL OW 133 1.100 1.061 1.152 0.5007 0.1964 0.5163",
156 " 45SOL HW1 134 1.055 1.105 1.080 0.6653 -0.2221 0.1570",
157 " 45SOL HW2 135 1.038 0.995 1.183 0.0876 0.9561 1.3329",
158 " 46SOL OW 136 1.136 0.703 0.486 -0.1829 0.0543 0.1652",
159 " 46SOL HW1 137 1.042 0.696 0.470 -0.1004 -2.0729 0.5023",
160 " 46SOL HW2 138 1.176 0.703 0.399 -0.2869 -2.7402 0.0715",
161 " 47SOL OW 139 0.205 0.758 0.832 0.1211 -0.5871 0.3969",
162 " 47SOL HW1 140 0.160 0.782 0.751 0.6567 -1.4270 -0.1532",
163 " 47SOL HW2 141 0.153 0.798 0.901 0.0933 0.8180 -0.4036",
164 " 48SOL OW 142 0.014 1.547 1.653 0.0626 0.4351 0.1221",
165 " 48SOL HW1 143 -0.068 1.593 1.633 0.0169 1.2500 2.0845",
166 " 48SOL HW2 144 -0.011 1.455 1.659 -0.7796 0.7015 0.9501",
167 " 49SOL OW 145 0.937 0.550 0.310 -0.4266 0.1699 -0.0318",
168 " 49SOL HW1 146 0.940 0.460 0.342 -1.3375 -0.2757 -1.1180",
169 " 49SOL HW2 147 1.018 0.561 0.260 -1.7099 -1.1003 -2.4930",
170 " 50SOL OW 148 1.594 0.494 1.709 -0.0166 0.2988 0.0705",
171 " 50SOL HW1 149 1.526 0.554 1.740 -1.2253 -0.8979 -0.2534",
172 " 50SOL HW2 150 1.597 0.508 1.614 1.3720 1.5596 0.2831",
173 " 51SOL OW 151 1.317 0.968 0.261 -0.3666 0.0273 -0.2007",
174 " 51SOL HW1 152 1.326 0.873 0.258 2.6967 0.1307 3.0264",
175 " 51SOL HW2 153 1.237 0.982 0.311 1.1619 -0.9005 2.6027",
176 " 52SOL OW 154 0.818 0.220 0.930 -0.2358 -0.1122 0.7203",
177 " 52SOL HW1 155 0.896 0.264 0.962 -0.5134 -0.4077 1.8296",
178 " 52SOL HW2 156 0.843 0.128 0.924 0.2529 0.1261 -1.3134",
179 " 53SOL OW 157 1.063 1.375 0.602 -0.1037 0.4271 -0.4463",
180 " 53SOL HW1 158 1.080 1.291 0.646 0.8360 -1.0279 -3.4337",
181 " 53SOL HW2 159 1.144 1.425 0.613 -0.7715 1.0792 1.5996",
182 " 54SOL OW 160 0.402 0.050 1.093 -0.3397 0.0770 -0.0682",
183 " 54SOL HW1 161 0.419 -0.043 1.079 -0.9714 0.1003 -1.0092",
184 " 54SOL HW2 162 0.426 0.092 1.010 -0.9941 0.6253 0.0181",
185 " 55SOL OW 163 1.638 1.025 0.883 0.0757 0.2175 -0.6114",
186 " 55SOL HW1 164 1.604 1.095 0.826 0.1478 0.1813 -0.6999",
187 " 55SOL HW2 165 1.670 0.959 0.822 -0.0596 0.0744 -0.5271",
188 " 56SOL OW 166 1.398 1.680 1.499 -0.4326 -0.1587 0.4298",
189 " 56SOL HW1 167 1.380 1.610 1.437 -0.8688 1.3026 -1.1337",
190 " 56SOL HW2 168 1.312 1.714 1.522 -0.1861 0.3706 0.5817",
191 " 57SOL OW 169 0.233 0.934 0.223 0.8457 -0.4228 -0.3137",
192 " 57SOL HW1 170 0.220 0.964 0.133 -0.8989 -2.8830 -0.9538",
193 " 57SOL HW2 171 0.299 0.865 0.215 1.2989 -0.0754 0.4245",
194 " 58SOL OW 172 1.441 0.685 0.696 0.2354 0.4515 -0.4124",
195 " 58SOL HW1 173 1.354 0.700 0.734 -0.2181 0.6376 -1.4924",
196 " 58SOL HW2 174 1.463 0.595 0.721 0.2007 0.7651 0.7684",
197 " 59SOL OW 175 0.337 1.268 0.247 -0.0093 -0.4920 0.1373",
198 " 59SOL HW1 176 0.344 1.178 0.215 2.3331 -0.5413 0.6397",
199 " 59SOL HW2 177 0.250 1.273 0.286 0.5826 -3.2231 2.0231",
200 " 60SOL OW 178 0.898 0.118 0.200 -0.3551 0.2302 -0.0587",
201 " 60SOL HW1 179 0.911 0.132 0.106 0.2985 -1.4100 -0.2193",
202 " 60SOL HW2 180 0.829 0.180 0.223 -0.2792 0.9071 -1.5410",
203 " 61SOL OW 181 1.836 1.848 1.626 0.0758 -0.2851 0.2067",
204 " 61SOL HW1 182 1.827 1.886 1.713 -0.3224 1.3741 -0.5508",
205 " 61SOL HW2 183 1.760 1.789 1.619 -1.1443 1.2674 0.1338",
206 " 62SOL OW 184 1.709 1.339 0.320 -0.0310 0.2465 -0.1588",
207 " 62SOL HW1 185 1.682 1.260 0.274 -0.3448 0.1521 0.1802",
208 " 62SOL HW2 186 1.803 1.329 0.333 -0.1206 -0.2203 0.1609",
209 " 63SOL OW 187 0.565 0.045 0.300 0.0049 -0.4326 -0.1368",
210 " 63SOL HW1 188 0.507 0.057 0.225 -0.1634 -2.5297 -0.3735",
211 " 63SOL HW2 189 0.526 -0.026 0.350 1.0811 -0.2485 1.0029",
212 " 64SOL OW 190 1.628 0.075 0.522 -0.1732 -0.1708 -0.0354",
213 " 64SOL HW1 191 1.564 0.147 0.528 0.0770 -0.0114 0.6735",
214 " 64SOL HW2 192 1.585 0.001 0.564 0.2490 0.0361 0.7716",
215 " 65SOL OW 193 0.217 0.088 1.291 -0.4462 0.0630 0.0515",
216 " 65SOL HW1 194 0.299 0.084 1.242 -0.2119 1.3491 0.3286",
217 " 65SOL HW2 195 0.231 0.028 1.365 0.0105 -0.1842 -0.2283",
218 " 66SOL OW 196 1.107 1.599 0.835 0.2849 0.8202 -0.0344",
219 " 66SOL HW1 197 1.035 1.596 0.772 0.7229 -2.5884 -0.4613",
220 " 66SOL HW2 198 1.184 1.575 0.784 0.8991 -0.4540 1.4607",
221 " 67SOL OW 199 0.526 0.552 0.449 0.1748 -0.6067 0.3229",
222 " 67SOL HW1 200 0.434 0.575 0.446 0.6174 1.3015 0.5709",
223 " 67SOL HW2 201 0.527 0.459 0.471 -1.6192 -0.0837 2.7272",
224 " 68SOL OW 202 1.370 0.230 1.838 0.4671 -0.0369 0.5305",
225 " 68SOL HW1 203 1.436 0.291 1.805 -1.2860 1.7105 0.1811",
226 " 68SOL HW2 204 1.357 0.168 1.766 -0.4179 1.3780 -0.5543",
227 " 69SOL OW 205 0.265 0.145 0.335 -0.3628 0.3179 0.3174",
228 " 69SOL HW1 206 0.205 0.108 0.401 -1.9831 1.8944 -0.2337",
229 " 69SOL HW2 207 0.215 0.142 0.254 1.1223 -0.3200 -0.5913",
230 " 70SOL OW 208 0.640 0.255 0.072 -0.5708 0.2064 0.1379",
231 " 70SOL HW1 209 0.592 0.297 0.143 0.6043 -0.4147 1.3207",
232 " 70SOL HW2 210 0.603 0.167 0.066 -0.6735 0.2601 -0.0204",
233 " 71SOL OW 211 1.053 1.444 1.188 -0.0691 -0.6794 -0.2630",
234 " 71SOL HW1 212 1.050 1.387 1.111 -2.0209 0.6149 -1.1791",
235 " 71SOL HW2 213 1.105 1.519 1.161 -1.8638 0.4079 -0.8057",
236 " 72SOL OW 214 1.220 0.833 1.310 -0.3143 0.7335 -0.3290",
237 " 72SOL HW1 215 1.162 0.770 1.266 1.2222 -1.5075 0.7975",
238 " 72SOL HW2 216 1.167 0.868 1.382 0.2237 -2.6185 1.7829",
239 " 73SOL OW 217 0.826 1.515 0.927 0.3270 -0.2701 -0.4080",
240 " 73SOL HW1 218 0.920 1.501 0.924 0.2200 -1.3970 1.3889",
241 " 73SOL HW2 219 0.788 1.433 0.895 -0.0893 -0.7359 1.2522",
242 " 74SOL OW 220 0.947 0.419 0.683 -0.1867 0.1362 -0.5691",
243 " 74SOL HW1 221 0.950 0.388 0.592 -0.7514 0.0847 -0.5674",
244 " 74SOL HW2 222 0.861 0.392 0.715 -0.0499 0.2952 -0.0654",
245 " 75SOL OW 223 0.532 1.697 0.437 -0.6446 -0.7155 0.7480",
246 " 75SOL HW1 224 0.627 1.686 0.437 -0.8548 -2.6894 -0.0127",
247 " 75SOL HW2 225 0.498 1.614 0.471 -2.1241 -0.3559 0.1956",
248 " 76SOL OW 226 1.398 1.337 0.222 -0.5257 0.2643 0.0180",
249 " 76SOL HW1 227 1.405 1.361 0.314 -1.0932 1.0998 -0.1528",
250 " 76SOL HW2 228 1.433 1.412 0.175 2.1972 -1.1944 -0.3851",
251 " 77SOL OW 229 0.212 1.702 1.770 0.8164 -0.0679 -0.0905",
252 " 77SOL HW1 230 0.262 1.670 1.695 1.2871 4.6169 -1.9424",
253 " 77SOL HW2 231 0.127 1.724 1.734 0.7133 1.2614 0.9604",
254 " 78SOL OW 232 0.699 0.270 0.386 -0.8177 -0.5114 0.3479",
255 " 78SOL HW1 233 0.669 0.287 0.475 1.2496 0.7505 0.8311",
256 " 78SOL HW2 234 0.636 0.206 0.352 -1.7993 -0.8114 2.6001",
257 " 79SOL OW 235 1.364 0.635 1.746 -0.7384 -0.1142 0.3285",
258 " 79SOL HW1 236 1.350 0.721 1.707 0.1639 -0.6765 -1.2647",
259 " 79SOL HW2 237 1.276 0.603 1.766 -1.1202 0.8395 0.1977",
260 " 80SOL OW 238 1.316 1.494 0.695 0.5271 0.4903 -0.2267",
261 " 80SOL HW1 239 1.355 1.490 0.782 1.4716 2.4892 -0.5239",
262 " 80SOL HW2 240 1.366 1.430 0.644 -0.3994 -1.1000 0.8041",
263 " 81SOL OW 241 0.532 0.838 0.958 -0.4993 -0.0110 0.1528",
264 " 81SOL HW1 242 0.442 0.838 0.927 -0.3290 1.0927 -0.3788",
265 " 81SOL HW2 243 0.526 0.856 1.052 -0.7970 0.7189 -0.0061",
266 " 82SOL OW 244 1.373 0.209 0.411 -0.4600 -0.0336 0.2506",
267 " 82SOL HW1 245 1.349 0.299 0.436 0.8064 0.1217 0.9551",
268 " 82SOL HW2 246 1.302 0.180 0.354 -1.2353 1.1687 0.5895",
269 " 83SOL OW 247 0.863 0.622 1.815 0.1086 -0.0512 -0.2934",
270 " 83SOL HW1 248 0.776 0.662 1.825 0.2746 -0.0065 1.0405",
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biod.pnpi.spb.ru / alexxy / gromacs.git / blob