GROMACS version: 2018.3
GROMACS modification: No
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!