[gmx-users] tabulated pair interactions file format

[Srinivasa Ramisetti]

Yes I agree with you. Thanks once again for your suggestion.


Srinivasa

________________________________
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 17:37:37
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] tabulated pair interactions file format

I would say that is a good thing.  It seems gromacs is using your
potentials.  Whether or not your potentials--or the results--make physical
sense, only you can tell.

Victor

2017-11-16 10:53 GMT-06:00 Srinivasa Ramisetti <S.B.Ramisetti at leeds.ac.uk>:

> 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.
>
>
> Srinivasa
>
> ________________________________
> 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
> working directory.
>
> Victor
>
> 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
> > 2016.4.
> >
> >
> > System I/O Error:
> >
> > Library file 'tablep.xvg' not found in current dir nor in the default
> > directories.
> >
> >
> > 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,
> >
> > Srinivasa
> >
> >
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