[ defaults ] ; nbft cr gp fLJ fQQ 1 3 yes 1 1 [ atomtypes ] ; at m q pt V W CH3 15.99940 -0.700 A 3.07000e-01 7.11280e-01 HME 1.00800 0.435 A 0.00000e+00 0.00000e+00 OME 15.03500 0.265 A 3.77500e-01 8.66088e-01 OW 15.9994 -0.500 A 0.3000 0.7112584 H 1.0010 0.410 A 0.1000 0.1000000 #include "meoh.itp" #include "wat.itp" [ system ] Methanol/Water Mixture Mole fraction of MeOH = 0.273! [ molecules ] MeOH 109 SOL 291