n list for GROMACS users ; gmx gromacs
>
>Enviadas: Sexta-feira, 27 de Abril de 2012 18:39
>Assunto: Re: [gmx-users] gen_pairs to calculate absent 1-4 interactions in
>CHARMM36c FF
>
>
>btw you only need explicit 1-4 for charmm when the 1,4 from the original
>charmm prm
.
Thanks for your reply,
Ricardo.
_
De: Mark Abraham
Para: Discussion list for GROMACS users
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/
Hi Mark,
yeah, I'll try it.
Thanks for your reply,
Ricardo.
>
> De: Mark Abraham
>Para: Discussion list for GROMACS users
>Enviadas: Sexta-feira, 27 de Abril de 2012 10:43
>Assunto: Re: [gmx-users] gen_pairs to calculate absent
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
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
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