[gmx-users] Calculation of energy components for solute only

Pratul K. Agarwal pagarwal at linus.ornl.gov
Fri Jun 20 00:41:01 CEST 2003

> yes use energy groups see manual ch 3

Thanks for the input. But I am still having a heard time
using the keywords 'energygrps' and 'energygrp_excl'. I am
trying to figure out what the exclusion means. As a check,
when I excluded the groups Protein-Protein and Protein-SOL
(that means the only interactions should be SOL-SOL) I still 
get energy associated with diherals. Can anybody help me 
understand the use of energy groups? The documentation is 
very brief in the manual.


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