[gmx-users] gen_pairs to calculate absent 1-4 interactions in CHARMM36c FF
Mark.Abraham at anu.edu.au
Fri Apr 27 15:43:13 CEST 2012
On 27/04/2012 5:21 AM, Ricardo O. S. Soares wrote:
> Dear users,
> In GROMACS, does CHARMM36 ff, calculate eventual 1-4 interactions that
> are absent from the [pairtypes] section of the ffnonbonded.itp file?
> I ask this because I'm converting cholesterol parameters from
> CHARMM36c to gmx format, and several 1-4 values are absent in the last
> two columns of the prm file.
> Does setting gen_pairs to "yes" in the [defaults] section in the
> forcefield.itp work?
Probably. What documentation exists is probably in the walk-through
example of manual 5.7.1. You can probably construct yourself a trivial
test case if you wish to verify how things work.
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