Methanol.ITP

The PDB file and TOP file do not match in atom numbers. The TOP file is written for a united atom system, whereas an all atom system would be needed. Will add TopolGen and TopolBuild outputs here.

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[ 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 [ moleculetype ] ; name nrexcl Methanol       2 [ atoms ] ;  nr  type    resnr   residu  atom    cgnr    charge	mass 1      CMET     1       MeOH    Me1     1        0.176 15.035 2      OMET     1       MeOH    O2      1       -0.574 15.999 3      H        1       MeOH    H3      1        0.398  1.008 1      CMET     1       MeOH    Me1     1        0.29  15.035 2      OMET     1       MeOH    O2      1       -0.69  15.999 3      H        1       MeOH    H3      1        0.40   1.008 [ bonds ] ; ai  aj funct           c0           c1 1       2	1	   0.13600     376560. 2      3	1	   0.10000     313800. [ angles ] ; ai    aj    ak       funct   c0      c1     1     2     3       1       108.53  397.5
 * 1) ifndef _FF_GROMOS96
 * 1) endif
 * 1) ifdef _FF_GROMOS96
 * 1) else
 * 1) endif