;Topology for 674 Cyclohexane ;The force field files to be included #include "ffgmx.itp" [atomtypes] MEC 12.0 0.000 A 0.148927E-02 0.1854459E-05 MEH 1.007825 0.000 A 0.222967E-03 0.6575946E-07 [constrainttypes] MEC MEC 1 0.15 MEC MEH 1 0.10 [angletypes] ; i j k func th0 cth MEC MEC MEC 1 109.5 335 MEC MEC MEH 1 109.5 420 MEH MEC MEH 1 109.5 290 [dihedraltypes] ; j k func phi0 cp mult MEC MEC 1 180.0 10 3 ;This is Cyclohexane [moleculetype] Cyclohexane 3 [atoms] ; nr type resnr residu atom cgnr charge 1 MEC 1 Cyclohexane C1 1 0 2 MEC 1 Cyclohexane C2 1 0 3 MEC 1 Cyclohexane C3 1 0 4 MEC 1 Cyclohexane C4 1 0 5 MEC 1 Cyclohexane C5 1 0 6 MEC 1 Cyclohexane C6 1 0 7 MEH 1 Cyclohexane H7 2 0 8 MEH 1 Cyclohexane H8 2 0 9 MEH 1 Cyclohexane H9 2 0 10 MEH 1 Cyclohexane H10 2 0 11 MEH 1 Cyclohexane H11 2 0 12 MEH 1 Cyclohexane H12 2 0 13 MEH 1 Cyclohexane H13 2 0 14 MEH 1 Cyclohexane H14 2 0 15 MEH 1 Cyclohexane H15 2 0 16 MEH 1 Cyclohexane H16 2 0 17 MEH 1 Cyclohexane H17 2 0 18 MEH 1 Cyclohexane H18 2 0 [constraints] ; ai aj function constraint distance 1 2 1 2 3 1 4 3 1 5 4 1 5 6 1 1 6 1 1 7 1 1 8 1 2 9 1 2 10 1 3 11 1 3 12 1 4 13 1 4 14 1 5 15 1 5 16 1 6 17 1 6 18 1 [pairs] ; ai aj funct c6 c12 1 4 1 0.0 0.0 1 11 1 0.0 0.0 1 12 1 0.0 0.0 1 15 1 0.0 0.0 1 16 1 0.0 0.0 2 5 1 0.0 0.0 2 13 1 0.0 0.0 2 14 1 0.0 0.0 2 17 1 0.0 0.0 2 18 1 0.0 0.0 3 6 1 0.0 0.0 3 7 1 0.0 0.0 3 8 1 0.0 0.0 3 15 1 0.0 0.0 3 16 1 0.0 0.0 4 9 1 0.0 0.0 4 10 1 0.0 0.0 4 17 1 0.0 0.0 4 18 1 0.0 0.0 5 7 1 0.0 0.0 5 8 1 0.0 0.0 5 11 1 0.0 0.0 5 12 1 0.0 0.0 6 9 1 0.0 0.0 6 10 1 0.0 0.0 6 13 1 0.0 0.0 6 14 1 0.0 0.0 7 9 1 0.0 0.0 7 10 1 0.0 0.0 7 17 1 0.0 0.0 7 18 1 0.0 0.0 8 9 1 0.0 0.0 8 10 1 0.0 0.0 8 17 1 0.0 0.0 8 18 1 0.0 0.0 9 11 1 0.0 0.0 9 12 1 0.0 0.0 10 11 1 0.0 0.0 10 12 1 0.0 0.0 11 13 1 0.0 0.0 11 14 1 0.0 0.0 12 13 1 0.0 0.0 12 14 1 0.0 0.0 13 15 1 0.0 0.0 13 16 1 0.0 0.0 14 15 1 0.0 0.0 14 16 1 0.0 0.0 15 17 1 0.0 0.0 15 18 1 0.0 0.0 16 17 1 0.0 0.0 16 18 1 0.0 0.0 [angles] ; ai aj ak funct c0 c1 1 2 3 1 1 2 9 1 1 2 10 1 2 3 4 1 2 3 11 1 2 3 12 1 9 2 3 1 10 2 3 1 9 2 10 1 3 4 5 1 3 4 13 1 3 4 14 1 11 3 4 1 12 3 4 1 11 3 12 1 4 5 6 1 4 5 15 1 4 5 16 1 13 4 5 1 14 4 5 1 13 4 14 1 5 6 1 1 5 6 17 1 5 6 18 1 15 5 6 1 16 5 6 1 15 5 16 1 6 1 2 1 6 1 7 1 6 1 8 1 17 6 1 1 18 6 1 1 17 6 18 1 7 1 2 1 8 1 2 1 7 1 8 1 [dihedrals] ; ai aj funct 1 2 3 4 1 2 3 4 5 1 3 4 5 6 1 4 5 6 1 1 5 6 1 2 1 6 1 2 3 1 [system] ; Name Pure Cyclohexane [molecules] ; Compound #mols Cyclohexane 674