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jkrajniakjkrajniak
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update of melf example
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‎examples/melamine/at_topol.top‎

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;#include "/usr/share/gromacs/top/oplsaa.ff/forcefield.itp"
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;#include "/apps/leuven/thinking/2014a/software/GROMACS/4.6.5-intel-2014a-hybrid/share/gromacs/top/oplsaa.ff/forcefield.itp"
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#include "/usr/share/gromacs/top/oplsaa.ff/forcefield.itp"
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[ moleculetype ]
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; Name nrexcl
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MF 3
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[ atoms ]
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; nr type resnr residue atom cgnr charge mass typeB chargeB massB
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1 opls_902 1 MF N11 3 -0.901187 14.0067
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2 opls_145 1 MF C11 1 0.993526 12.011
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3 opls_901 1 MF N21 1 -0.735566 14.0067
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4 opls_902 1 MF N12 2 -0.723387 14.0067
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5 opls_145 1 MF C12 2 0.686578 12.011
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6 opls_901 1 MF N22 2 -0.702118 14.0067
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7 opls_902 1 MF N13 2 -0.541197 14.0067
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8 opls_145 1 MF C13 3 0.826629 12.011
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9 opls_901 1 MF N23 3 -0.720973 14.0067
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10 opls_157 1 MF C1 4 0.306405 12.011
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11 opls_910 1 MF H21 1 0.395381 1.008
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12 opls_154 1 MF O1 4 -0.577392 15.9994
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13 opls_156 1 MF H011 4 0.086304 1.008
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14 opls_156 1 MF H012 4 0.006047 1.008
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15 opls_155 1 MF H01 4 0.367197 1.008
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16 opls_157 1 MF C3 5 0.324077 12.011
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17 opls_910 1 MF H11 3 0.403281 1.008
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18 opls_154 1 MF O3 5 -0.633848 15.9994
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19 opls_156 1 MF H031 5 0.026269 1.008
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20 opls_156 1 MF H032 5 0.072727 1.008
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21 opls_155 1 MF H03 5 0.421918 1.008
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22 opls_157 1 MF C2 6 0.467850 12.011
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23 opls_910 1 MF H31 2 0.384852 1.008
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24 opls_154 1 MF O2 6 -0.628009 15.9994
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25 opls_156 1 MF H021 6 -0.031221 1.008
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26 opls_156 1 MF H022 6 0.031089 1.008
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27 opls_155 1 MF H02 6 0.394768 1.008
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[ bonds ]
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1 8 1 0.135 402500.8
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1 2 1 0.135 402500.8
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2 4 1 0.136 402500.8
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2 3 1 0.137 402500.8
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3 10 1 0.147 319657.6
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3 11 1 0.101 363171.2
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4 5 1 0.135 402500.8
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5 6 1 0.137 402500.8
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5 7 1 0.135 402500.8
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6 22 1 0.147 319657.6
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6 23 1 0.101 363171.2
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7 8 1 0.135 402500.8
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8 9 1 0.137 402500.8
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9 16 1 0.147 319657.6
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9 17 1 0.101 363171.2
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10 12 1 0.143 267776.0
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10 13 1 0.110 284512.0
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10 14 1 0.110 284512.0
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12 15 1 0.098 462750.4
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16 18 1 0.143 267776.0
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16 19 1 0.110 284512.0
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16 20 1 0.110 284512.0
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18 21 1 0.097 462750.4
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22 24 1 0.143 267776.0
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22 25 1 0.110 284512.0
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22 26 1 0.110 284512.0
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24 27 1 0.098 462750.4
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[ angles ]
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1 8 7 1 125.010 669.440
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1 8 9 1 116.164 669.440
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1 2 4 1 125.237 669.440
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1 2 3 1 115.974 669.440
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2 4 5 1 114.843 334.720
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2 1 8 1 114.807 334.720
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2 3 10 1 122.748 418.400
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2 3 11 1 117.141 292.880
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3 2 4 1 118.788 669.440
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3 10 12 1 112.203 669.440
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3 10 13 1 109.799 292.880
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3 10 14 1 110.394 292.880
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4 5 6 1 116.182 669.440
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4 5 7 1 124.986 669.440
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5 6 22 1 123.014 418.400
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5 6 23 1 117.665 292.880
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5 7 8 1 115.117 334.720
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6 5 7 1 118.823 669.440
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6 22 24 1 112.146 669.440
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6 22 25 1 110.304 292.880
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6 22 26 1 109.909 292.880
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7 8 9 1 118.794 669.440
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8 9 16 1 123.066 418.400
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8 9 17 1 117.297 292.880
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9 16 18 1 112.574 669.440
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9 16 19 1 109.745 292.880
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9 16 20 1 110.254 292.880
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10 3 11 1 116.431 292.880
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10 12 15 1 107.831 460.240
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12 10 13 1 107.812 292.880
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12 10 14 1 108.141 292.880
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13 10 14 1 108.377 276.144
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16 9 17 1 116.799 292.880
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16 18 21 1 108.806 460.240
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18 16 19 1 107.865 292.880
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18 16 20 1 107.980 292.880
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19 16 20 1 108.297 276.144
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22 6 23 1 116.950 292.880
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22 24 27 1 107.577 460.240
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24 22 25 1 108.147 292.880
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24 22 26 1 107.761 292.880
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25 22 26 1 108.464 276.144
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[ dihedrals ]
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2 1 8 7 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; imides
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2 1 8 9 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
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8 1 2 4 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; imides
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8 1 2 3 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
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1 2 4 5 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; imides
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3 2 4 5 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
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4 2 3 10 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
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1 2 3 10 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
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4 2 3 11 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; imides
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1 2 3 11 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; imides
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2 3 10 12 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; amides O-C(O)-N-C
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11 3 10 12 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides wlj 6/20/97
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2 3 10 13 3
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11 3 10 13 3
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2 3 10 14 3
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11 3 10 14 3
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2 4 5 6 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
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2 4 5 7 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; imides
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7 5 6 22 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
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4 5 6 22 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
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7 5 6 23 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; imides
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4 5 6 23 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; imides
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6 5 7 8 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
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4 5 7 8 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; imides
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5 6 22 24 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; amides O-C(O)-N-C
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23 6 22 24 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides wlj 6/20/97
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5 6 22 25 3
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23 6 22 25 3
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5 6 22 26 3
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23 6 22 26 3
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5 7 8 9 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
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5 7 8 1 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; imides
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7 8 9 16 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
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1 8 9 16 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
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7 8 9 17 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; imides
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1 8 9 17 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; imides
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8 9 16 18 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; amides O-C(O)-N-C
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17 9 16 18 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides wlj 6/20/97
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8 9 16 19 3
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17 9 16 19 3
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8 9 16 20 3
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17 9 16 20 3
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3 10 12 15 3 16.73600 4.18400 -20.92000 0.00000 0.00000 0.00000 ; carbamates
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13 10 12 15 3
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14 10 12 15 3
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9 16 18 21 3 16.73600 4.18400 -20.92000 0.00000 0.00000 0.00000 ; carbamates
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19 16 18 21 3
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20 16 18 21 3
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6 22 24 27 3 16.73600 4.18400 -20.92000 0.00000 0.00000 0.00000 ; carbamates
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25 22 24 27 3
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26 22 24 27 3
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[ pairs ]
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1 5 1
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1 10 1
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1 11 1
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1 16 1
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1 17 1
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2 6 1
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2 7 1
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2 9 1
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2 12 1
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2 13 1
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2 14 1
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3 5 1
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3 8 1
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3 15 1
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4 8 1
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4 10 1
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4 11 1
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4 22 1
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4 23 1
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5 9 1
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5 24 1
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5 25 1
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5 26 1
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6 8 1
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6 27 1
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7 16 1
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7 17 1
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7 22 1
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7 23 1
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8 18 1
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8 19 1
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8 20 1
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9 21 1
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11 12 1
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11 13 1
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11 14 1
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13 15 1
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14 15 1
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17 18 1
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17 19 1
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17 20 1
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19 21 1
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20 21 1
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23 24 1
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23 25 1
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23 26 1
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25 27 1
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26 27 1
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[ system ]
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; Name
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MKTOP
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[ molecules ]
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; Compound #mols
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MF 1

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