[gmx-users] g_enemat problems... again and again
Ghermes at belozersky.msu.ru
Tue Jan 7 12:19:03 CET 2003
>> unfortunately, my appeal concerning troubles with g_enemat has bean
>> lost in new year holidays, so i sincerely hope that now you could help
>> me! What's happend:
KAF> What do you have in your groups.dat file?
KAF> What energy groups did you select in your .mdp file?
In .mdp file i define the following
energygrps = Protein Ligand Sol Liquid
; both Sol and Liquid are water however the former being freezed:
freezegrps = Protein Sol
and some exclusions between freezed moeities:
exlusion groups = protein protein protein sol sol sol
In .dat file i define
I do not search for interactions with frozen water - does it make
sense to g_enemat?
Ghermes mailto:Ghermes at belozersky.msu.ru
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