[gmx-users] change coloumb interaction
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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