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
to calculate absent 1-4 interactions in
CHARMM36c FF
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
it.
Thanks for your reply,
Ricardo.
_
De: Mark Abraham mark.abra...@anu.edu.au
Para: Discussion list for GROMACS users gmx-users@gromacs.org
Enviadas: Sexta-feira, 27 de Abril de 2012 10:43
Assunto: Re: [gmx-users] gen_pairs to calculate absent 1
for GROMACS users gmx-users@gromacs.org; gmx gromacs
gmx-users@gromacs.org
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
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
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