[gmx-users] tabulated pair interactions file format

Srinivasa Ramisetti S.B.Ramisetti at leeds.ac.uk
Thu Nov 16 10:36:27 CET 2017

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,


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