[gmx-users] snapshot of energy

[Nuno Ricardo Loureiro Ferreira]

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.
> 
> Thanks,
> Madhuri
> 

Perhaps some EM steps, build a topology and tpr, and use g_dih.
Nuno