[gmx-users] query on table potential

Sanku M 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

and then
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
"Fatal 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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