[gmx-users] query on table potential
msanku65 at yahoo.com
Fri Jun 8 05:09:46 CEST 2012
I am trying to use a table potential implementing Weeks-Chandler-Anderson (WCA) interaction between a solute and all atoms of a solvent like TIP3P water ( with nonzero interaction in the Hydrogen atoms) . But, I am having a trouble in specifying energy groups required for table potential.
Here is the problem:
I have two atom types in water : OW and HW. and one atom type in solute : POL
Now, I want to use two Table potentials with WCA interactions between a) POL & HW and b) POL & OW
So, I created two table potential files: table_POL_HW.xvg and table_POL_OW.xvg
in the .mdp file, I specified
energygrps = POL OW HW
energygrps_table = POL OW POL HW
But, compiling the .mdp file using grompp ( version 4.5.4) gives me following error
atoms 33 and 34 in charge group 1 of molecule type 'SOL' are in different energy groups"
Clearly, using OW and HW as separate energy groups is causing the problem.
So, I am looking for an option on how I can use the table potential between solute and each atoms of solvent.
Any help will be appreciated.
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