/usr/share/gromacs/top/gromos43a1.ff/methanol.itp is in gromacs-data 5.0.2-1.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 | #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 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
#else
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
#endif
[ 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
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