[gmx-users] Re: how to turn off the interamolecular interaction

Mark Abraham Mark.Abraham at anu.edu.au
Wed Nov 19 09:04:36 CET 2008

xianghong qi wrote:
> Hi, Mark:
> I made the index file and call two methanes as methane1 and methane2 , 
> then I set energygrp_excl = methane1 methane2, but when I run grompp, it 
> said methane1 is not an energy group. What do you understand this 
> problem? Thanks. -Xianghong Qi

You haven't done what you think you've done. I can't tell what you've 
done wrong because you haven't told me what you've done, i.e. examples 
and command lines. My guess is that you didn't supply your index file to 
grompp, so it can't tell what the definition is.


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