[gmx-users] change coloumb interaction

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jun 24 23:35:13 CEST 2008

Sang-Min Park wrote:
> Thank you Mark for your fast and helpful suggestion ! 
> I read the manual concerning the user defined potential (manual 6.6 and 
> 7.3.11)  and I have again some question : 
> 1. In the mdp file I chose : 	energygrps: 		Protein SOL
> 						energygrp_table : 	Protein SOL
> So would that mean that GROMACS treat  o n l y  the interaction between the 
> atoms in  the group Protein and the atoms in the group SOL according to a		     
> "table_Protein_SOL.xvg" file ?	

Yep. See the last sentence in 7.3.11

> Or do I have to specify the groups in another way ?

I don't understand your meaning.

> 2. I created the "table_Protein_SOL.xvg" file but GROMACS asks also for a file 
> "table_Protein_SOL_Protein_SOL.xvg". What should be the content of this 
> file ? 

I think this means that you've specified "Protein_SOL" somewhere in the 
.mdp file where you should have "Protein SOL".


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