[gmx-users] gen_pairs to calculate absent 1-4 interactions in CHARMM36c FF
Ricardo O. S. Soares
ross_usp at yahoo.com.br
Fri Apr 27 21:57:30 CEST 2012
yeah, I'll try it.
Thanks for your reply,
> De: Mark Abraham <Mark.Abraham at anu.edu.au>
>Para: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Enviadas: Sexta-feira, 27 de Abril de 2012 10:43
>Assunto: Re: [gmx-users] gen_pairs to calculate absent 1-4 interactions in CHARMM36c FF
>On 27/04/2012 5:21 AM, Ricardo O. S. Soares wrote:
>>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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