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