1; GROMACS 43A1 united-atom methanol and SPC water 2 3[ defaults ] 4; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 5 1 1 no 1.0 1.0 6 7[ atomtypes ] 8;name at.num mass charge ptype c6 c12 9 OW 8 0.000 0.000 A 0.0026173456 2.634129e-06 10 CMet 6 0.000 0.000 A 0.0088755241 2.0852922e-05 11 OMet 8 0.000 0.000 A 0.0022619536 1.505529e-06 12 H 1 0.000 0.000 A 0 0 13 14[ nonbond_params ] 15; i j func c6 c12 16 CMet OW 1 0.0048197836 7.050676e-06 17 OMet CMet 1 0.0044806276 5.1373125e-06 18 19 20[ moleculetype ] 21; name nrexcl 22Methanol 2 23 24[ atoms ] 25; nr type resnr residu atom cgnr charge mass 261 CMet 1 MeOH Me1 1 0.176 15.035 272 OMet 1 MeOH O2 1 -0.574 15.999 283 H 1 MeOH H3 1 0.398 1.008 29 30[ bonds ] 31; ai aj funct c0 c1 321 2 1 0.13600 376560. 332 3 1 0.10000 313800. 34 35[ angles ] 36; ai aj ak funct c0 c1 37 1 2 3 1 108.53 397.5 38 39 40[ moleculetype ] 41; molname nrexcl 42SOL 2 43 44[ atoms ] 45; nr type resnr residue atom cgnr charge mass 46 1 OW 1 SOL OW 1 -0.82 15.99940 47 2 H 1 SOL HW1 1 0.41 1.00800 48 3 H 1 SOL HW2 1 0.41 1.00800 49 50[ settles ] 51; OW funct doh dhh 521 1 0.1 0.16330 53 54[ exclusions ] 551 2 3 562 1 3 573 1 2 58 59 60[ system ] 61; Name 62spc-and-methanol 63 64[ molecules ] 65; Compound #mols 66Methanol 1 67SOL 1 68