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".
Mark
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