#ifndef _FF_GROMOS96 [ atomtypes ] ; type mass charge ptype c6 c12 OMET 15.999 -0.69 A 2.6169e-3 2.5231e-6 OW 15.999 -0.82 A 2.6170e-3 2.6330e-6 CMET 15.035 0.29 A 8.8758e-3 17.8426e-6 H 1.008 0.4 A 0.0 0.0 HW 1.008 0.41 A 0.0 0.0 #endif [ moleculetype ] ; name nrexcl Methanol 2 [ atoms ] ; nr type resnr residu atom cgnr charge mass #ifdef _FF_GROMOS96 1 CMET 1 SOL Me1 1 0.176 15.035 2 OMET 1 SOL O2 1 -0.574 15.999 3 H 1 SOL H3 1 0.398 1.008 #else 1 CMET 1 SOL Me1 1 0.29 15.035 2 OMET 1 SOL O2 1 -0.69 15.999 3 H 1 SOL H3 1 0.40 1.008 #endif [ bonds ] ; ai aj funct c0 c1 1 2 1 0.14300 376560. 2 3 1 0.10000 313800. 1 3 1 0.19880 313800. [ angles ] ; ai aj ak funct c0 c1 1 2 3 1 108.53 397.5