[gmx-users] tabulated pair interactions file format

[Victor Rosas Garcia]

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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