[gmx-users] tabulated pair interactions file format
S.B.Ramisetti at leeds.ac.uk
Thu Nov 16 17:53:41 CET 2017
Thanks Victor for the information. I tried doing as you suggested. Although the simulation runs now the results using the tabulated potential are completely different in comparison to the simulation results run without using tabulated potential.
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Victor Rosas Garcia <rosas.victor at gmail.com>
Sent: 16 November 2017 16:01:23
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] tabulated pair interactions file format
make sure that your table is named "tablep.xvg" and it is accesible in the
2017-11-16 3:29 GMT-06:00 Srinivasa Ramisetti <S.B.Ramisetti at leeds.ac.uk>:
> Dear Gromacs users,
> I am trying to simulate a single molecule of undecanoic acid using a
> tabulated LJ6-12 potential, but I am getting error (see below) when
> including the intramolecular interactions within [ pairs ] section and
> running mdrun. Please see attached my itp file. I am using gromacs version
> System I/O Error:
> Library file 'tablep.xvg' not found in current dir nor in the default
> According to the online documentation at http://manual.gromacs.org/
> documentation/2016.4/onlinehelp/gmx-mdrun.html, it seems that I have to
> also provide another separate file for pair interactions with -tablep
> option to mdrun. But I could not find any information about the format of
> this file. I guess this file may have a similar format to LJ6-12 tabulated
> potential file. Could anyone please confirm this?
> Thank you,
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