[gmx-users] snapshot of energy
Nuno Ricardo Loureiro Ferreira
nunolf at ci.uc.pt
Fri Apr 9 15:14:01 CEST 2004
Madhuri Agashe <magashe at CLEMSON.EDU> escreveu:
> Hi all,
> Is it possible to calculate the energy of a molecular structure without
> solvating it and running dynamics?
> I would like to calculate the dihedrals for the minimum energy position.
Perhaps some EM steps, build a topology and tpr, and use g_dih.
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