[gmx-users] g_enemat problems... again and again

[Ghermes Chilov]

>> 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

    3
    Protein
    Ligand
    Liquid

  I do not search for interactions with frozen water - does it make
  sense to g_enemat?

  
-- 
Best regards,
 Ghermes                            mailto:Ghermes at belozersky.msu.ru