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lammps/tools/msi2lmp/test/nylon.car
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nylon.car
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!BIOSYM archive 3
PBC=OFF
input file for discover
!DATE Mon Jul 14 17:01:24 1997
C 1.493000031 20.593999863 -0.449999988 MOL 1 c2 C 0.220
C1 2.328000069 19.871000290 0.623000026 MOL 1 c2 C -0.200
C2 2.887000084 20.902999878 1.621000051 MOL 1 c2 C -0.200
C3 3.533999920 20.169000626 2.809999943 MOL 1 c2 C -0.200
C4 4.085000038 21.201000214 3.812999964 MOL 1 c2 C -0.200
C5 4.731999874 20.466999054 5.001999855 MOL 1 c2 C 0.020
N 5.270999908 21.479000092 5.985000134 MOL 1 n N -0.500
C6 6.477000237 21.142000198 6.829999924 MOL 1 c' C 0.380
O 7.435999870 22.232000351 7.244999886 MOL 1 o' O -0.380
C7 6.728000164 19.687000275 7.267000198 MOL 1 c2 C -0.200
C8 7.763999939 19.665000916 8.406999588 MOL 1 c2 C -0.200
C9 7.464000225 18.486000061 9.350999832 MOL 1 c2 C -0.200
C10 8.416000366 18.541000366 10.560999870 MOL 1 c2 C -0.200
C11 8.112999916 17.364999771 11.506999969 MOL 1 c' C 0.380
O1 6.711999893 16.809000015 11.597000122 MOL 1 o' O -0.380
HC1 2.111000061 20.704999924 -1.401000023 MOL 1 h H 0.100
HC2 1.195999980 21.625999451 -0.067000002 MOL 1 h H 0.100
H11 3.191999912 19.319000244 0.125000000 MOL 1 h H 0.100
H12 1.669999957 19.124000549 1.179000020 MOL 1 h H 0.100
H21 3.670000076 21.548999786 1.101999998 MOL 1 h H 0.100
H22 2.039000034 21.563999176 1.998999953 MOL 1 h H 0.100
H31 4.388000011 19.513999939 2.434000015 MOL 1 h H 0.100
H32 2.753999949 19.517999649 3.325999975 MOL 1 h H 0.100
H41 4.866000175 21.853000641 3.298000097 MOL 1 h H 0.100
H42 3.232000113 21.857000351 4.190000057 MOL 1 h H 0.100
H51 5.585000038 19.811000824 4.625999928 MOL 1 h H 0.100
H52 3.951999903 19.815999985 5.518000126 MOL 1 h H 0.100
HN 4.782000065 22.469999313 6.085999966 MOL 1 hn H 0.280
H71 7.124000072 19.086999893 6.382999897 MOL 1 h H 0.100
H72 5.751999855 19.225000381 7.632999897 MOL 1 h H 0.100
H81 8.809000015 19.542999268 7.967999935 MOL 1 h H 0.100
H82 7.709000111 20.642000198 8.989999771 MOL 1 h H 0.100
H91 7.614999771 17.503000259 8.793999672 MOL 1 h H 0.100
H92 6.385000229 18.555000305 9.713999748 MOL 1 h H 0.100
H101 9.494999886 18.468999863 10.199000359 MOL 1 h H 0.100
H102 8.267000198 19.524000168 11.118000031 MOL 1 h H 0.100
N1 9.217000008 16.766000748 12.345000267 MOL 1 n N -0.500
C12 8.902999878 16.179000854 13.701000214 MOL 1 c2 C 0.020
C13 9.892000198 15.039999962 14.008999825 MOL 1 c2 C -0.200
C14 9.138999939 13.871000290 14.671999931 MOL 1 c2 C -0.200
C15 10.074000359 12.652999878 14.779999733 MOL 1 c2 C -0.200
C16 9.317999840 11.480999947 15.434000015 MOL 1 c2 C -0.200
C17 10.253000259 10.262000084 15.543000221 MOL 1 c2 C 0.020
N2 9.512000084 9.114000320 16.184000015 MOL 1 n N -0.500
C18 10.263999939 8.095999718 17.007999420 MOL 1 c' C 0.380
O2 11.720000267 8.319999695 17.337999344 MOL 1 o' O -0.380
C19 9.545000076 6.831999779 17.513000488 MOL 1 c2 C -0.200
C20 10.385999680 6.170000076 18.621000290 MOL 1 c2 C -0.200
C21 9.451999664 5.482999802 19.634000778 MOL 1 c2 C -0.200
C22 10.281999588 4.934999943 20.809999466 MOL 1 c2 C -0.200
H221 10.808575630 5.755126953 21.298067093 MOL 1 h H 0.100
H222 11.006152153 4.209916592 20.438573837 MOL 1 h H 0.100
C23 9.347999573 4.250999928 21.825000763 MOL 1 c' C 0.380
O3 9.854000092 3.098999977 22.659999847 MOL 1 o' O -0.380
H1 10.260000229 16.757999420 11.965000153 MOL 1 hn H 0.280
H121 8.998000145 16.989000320 14.496999741 MOL 1 h H 0.100
H122 7.839000225 15.769000053 13.699999809 MOL 1 h H 0.100
H131 10.701999664 15.418999672 14.715999603 MOL 1 h H 0.100
H132 10.373000145 14.680000305 13.039999962 MOL 1 h H 0.100
H141 8.796999931 14.180999756 15.713999748 MOL 1 h H 0.100
H142 8.229999542 13.597000122 14.039999962 MOL 1 h H 0.100
H151 10.979000092 12.923000336 15.418000221 MOL 1 h H 0.100
H152 10.421999931 12.345999718 13.739000320 MOL 1 h H 0.100
H161 8.970999718 11.786999702 16.475999832 MOL 1 h H 0.100
H162 8.413000107 11.208999634 14.796999931 MOL 1 h H 0.100
H171 11.159000397 10.532999992 16.180000305 MOL 1 h H 0.100
H172 10.600999832 9.956000328 14.501000404 MOL 1 h H 0.100
H2 8.413999557 9.017000198 16.048999786 MOL 1 hn H 0.280
H191 9.411000252 6.098999977 16.649999619 MOL 1 h H 0.100
H192 8.522999763 7.116000175 17.930999756 MOL 1 h H 0.100
H201 11.081000328 5.394000053 18.159000397 MOL 1 h H 0.100
H202 11.005000114 6.965000153 19.155000687 MOL 1 h H 0.100
H211 8.904000282 4.623000145 19.124000549 MOL 1 h H 0.100
H212 8.692000389 6.237999916 20.024999619 MOL 1 h H 0.100
N3 7.925000191 4.731999874 21.985000610 MOL 1 n N -0.500
C24 7.053999901 4.160999775 23.077999115 MOL 1 c2 C 0.020
C25 6.034999847 5.223000050 23.531999588 MOL 1 c2 C -0.200
C26 5.895999908 5.179999828 25.065000534 MOL 1 c2 C -0.200
C27 5.052000046 6.377999783 25.538000107 MOL 1 c2 C -0.200
C28 4.921000004 6.340000153 27.072000504 MOL 1 c2 C -0.200
C29 4.077000141 7.538000107 27.545999527 MOL 1 c2 C 0.020
N4 3.948999882 7.500999928 29.049999237 MOL 1 n N -0.500
C30 2.717999935 8.065999985 29.716999054 MOL 1 c' C 0.380
O4 1.600000024 8.638999939 28.878000259 MOL 1 o' O -0.380
C31 2.601000071 8.059000015 31.252000809 MOL 1 c2 C -0.200
C32 1.139000058 8.319000244 31.658000946 MOL 1 c2 C -0.200
C33 0.828000009 7.570000172 32.967998505 MOL 1 c2 C -0.200
C34 -0.667999983 7.721000195 33.304000854 MOL 1 c2 C -0.200
C35 -0.978999972 6.969999790 34.611000061 MOL 1 c' C 0.450
O5 -2.085999966 7.455999851 35.515998840 MOL 1 o- O -0.500
H3 7.519999981 5.506000042 21.299999237 MOL 1 hn H 0.280
H241 6.498000145 3.246999979 22.683000565 MOL 1 h H 0.100
H242 7.703999996 3.855999947 23.962999344 MOL 1 h H 0.100
H251 5.022999763 5.008999825 23.052999496 MOL 1 h H 0.100
H252 6.395999908 6.256000042 23.211999893 MOL 1 h H 0.100
H261 5.383999825 4.209000111 25.372999191 MOL 1 h H 0.100
H262 6.929999828 5.231999874 25.541999817 MOL 1 h H 0.100
H271 4.014999866 6.322000027 25.068000793 MOL 1 h H 0.100
H272 5.559999943 7.348999977 25.224000931 MOL 1 h H 0.100
H281 4.413000107 5.369999886 27.386999130 MOL 1 h H 0.100
H282 5.958000183 6.395999908 27.544000626 MOL 1 h H 0.100
H291 3.039999962 7.482999802 27.075000763 MOL 1 h H 0.100
H292 4.585000038 8.508999825 27.232000351 MOL 1 h H 0.100
H4 4.760000229 7.059000015 29.665000916 MOL 1 hn H 0.280
H311 3.266999960 8.875000000 31.687999725 MOL 1 h H 0.100
H312 2.931999922 7.044000149 31.653999329 MOL 1 h H 0.100
H321 0.980000019 9.437000275 31.813999176 MOL 1 h H 0.100
H322 0.442999989 7.947999954 30.834999084 MOL 1 h H 0.100
H331 1.452999949 8.008000374 33.813999176 MOL 1 h H 0.100
H332 1.078999996 6.465000153 32.842998505 MOL 1 h H 0.100
H341 -0.919000030 8.826000214 33.431999207 MOL 1 h H 0.100
H342 -1.294000030 7.285999775 32.457000732 MOL 1 h H 0.100
O6 -0.179000005 5.745999813 34.987998962 MOL 1 o- O -0.500
N5 0.250000000 19.790000916 -0.746999979 MOL 1 n4 N -0.500
HN51 0.118000001 19.704999924 -1.845999956 MOL 1 hn H 0.360
HN52 -0.634000003 20.298000336 -0.307000011 MOL 1 hn H 0.360
H53 0.349999994 18.775999069 -0.307000011 MOL 1 hn H 0.360
end
end
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