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Main Table of Contents | VERSION 5.0.7 |
; ; Example topology file ; [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 1 no 1.0 1.0 ; The force field files to be included #include "rt41c5.itp" [ moleculetype ] ; name nrexcl Urea 3 [ atoms ] ; nr type resnr residu atom cgnr charge 1 C 1 UREA C1 1 0.683 2 O 1 UREA O2 1 -0.683 3 NT 1 UREA N3 2 -0.622 4 H 1 UREA H4 2 0.346 5 H 1 UREA H5 2 0.276 6 NT 1 UREA N6 3 -0.622 7 H 1 UREA H7 3 0.346 8 H 1 UREA H8 3 0.276 [ bonds ] ; ai aj funct c0 c1 3 4 1 1.000000e-01 3.744680e+05 3 5 1 1.000000e-01 3.744680e+05 6 7 1 1.000000e-01 3.744680e+05 6 8 1 1.000000e-01 3.744680e+05 1 2 1 1.230000e-01 5.020800e+05 1 3 1 1.330000e-01 3.765600e+05 1 6 1 1.330000e-01 3.765600e+05 [ pairs ] ; ai aj funct c0 c1 2 4 1 0.000000e+00 0.000000e+00 2 5 1 0.000000e+00 0.000000e+00 2 7 1 0.000000e+00 0.000000e+00 2 8 1 0.000000e+00 0.000000e+00 3 7 1 0.000000e+00 0.000000e+00 3 8 1 0.000000e+00 0.000000e+00 4 6 1 0.000000e+00 0.000000e+00 5 6 1 0.000000e+00 0.000000e+00 [ angles ] ; ai aj ak funct c0 c1 1 3 4 1 1.200000e+02 2.928800e+02 1 3 5 1 1.200000e+02 2.928800e+02 4 3 5 1 1.200000e+02 3.347200e+02 1 6 7 1 1.200000e+02 2.928800e+02 1 6 8 1 1.200000e+02 2.928800e+02 7 6 8 1 1.200000e+02 3.347200e+02 2 1 3 1 1.215000e+02 5.020800e+02 2 1 6 1 1.215000e+02 5.020800e+02 3 1 6 1 1.170000e+02 5.020800e+02 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 2 1 3 4 1 1.800000e+02 3.347200e+01 2.000000e+00 6 1 3 4 1 1.800000e+02 3.347200e+01 2.000000e+00 2 1 3 5 1 1.800000e+02 3.347200e+01 2.000000e+00 6 1 3 5 1 1.800000e+02 3.347200e+01 2.000000e+00 2 1 6 7 1 1.800000e+02 3.347200e+01 2.000000e+00 3 1 6 7 1 1.800000e+02 3.347200e+01 2.000000e+00 2 1 6 8 1 1.800000e+02 3.347200e+01 2.000000e+00 3 1 6 8 1 1.800000e+02 3.347200e+01 2.000000e+00 [ dihedrals ] ; ai aj ak al funct c0 c1 3 4 5 1 2 0.000000e+00 1.673600e+02 6 7 8 1 2 0.000000e+00 1.673600e+02 1 3 6 2 2 0.000000e+00 1.673600e+02 ; Include SPC water topology #include "spc.itp" [ system ] Urea in Water [ molecules ] Urea 1 SOL 1000