Regarding the use of -table and -tablep

User discussions
1

GROMACS version: 2018.3
GROMACS modification: No

Hi,

I am trying to simulate a polymer-water system where the polymer beads interact by Weeks-Chandler-Andersen potential and all the other non-bonded interactions are LJ type. I have two tabulated potential files: (i) table.xvg (for LJ) and (ii) table_P_P.xvg (for WCA). In the .mdp file I have defined energygrps = P and energygrp-table = P P.

While executing mdrun, I am using the follwoing command
gmx_mpi mdrun -deffnm md -table table.xvg -tablep table.xvg

I know that ‘-table’ shall look for two tables: table.xvg and table_P_P.xvg. Is this the same way -tablep also works? Or it only works with table.xvg? Should we provide the -tablep option at all in order to achieve the goal I described above?

Thanks for your time!

Best,
Sayantan

2

Hi,
as far as I recall, the option -tablep works in the same way of the option -table. Maybe better to have a simple case to test this.
\Alessandra

3

Thanks Alessandra. Shall try out.

Best,
Sayantan