[gmx-users] how to output intramolecular pair interaction parameters
S.B.Ramisetti at leeds.ac.uk
Thu Nov 16 20:04:32 CET 2017
Thank you Wes. I think this should help me.
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Wes Barnett <w.barnett at columbia.edu>
Sent: 16 November 2017 18:51:52
To: gmx-users at gromacs.org
Cc: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: Re: [gmx-users] how to output intramolecular pair interaction parameters
On Thu, Nov 16, 2017 at 1:42 PM, Srinivasa Ramisetti <
S.B.Ramisetti at leeds.ac.uk> wrote:
> Hi Micholas,
> Thanks for your reply. I tried as you suggested and could not find the
> information on pair interaction parameters.
> I will try to rephrase my question so that it is clear to everyone. I have
> a list of intramolecular interactions between atoms in a molecule within
> the [ pairs ] section for which I believe gromacs generates the LJ C6 and
> C12 values when the gen-pairs is set to yes. So I want to know if there is
> any way to output/write the C6 and C12 values generated by gromacs to
gmx dump -s topol.tpr
That will give you the processed topology, which includes c6 and c12.
James "Wes" Barnett
Postdoctoral Research Scientist
Department of Chemical Engineering
Kumar Research Group <http://www.columbia.edu/cu/kumargroup/>
w.barnett at columbia.edu
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