[gmx-users] How to calculate single point in GROMACS?

alexander yakovenko yakovenko_a at ukr.net
Fri Oct 11 14:44:07 CEST 2002

Hi all,
How to calculate free (potential) energy of single frame in GROMACS for a protein-ligand-water system? I don t need energy perturbation, but free energy of single point only. 
Thank you.

Alexander Yakovenko
Institute of Molecular Biology & Genetic of NAS of Ukraine
acad.Zabolotnogo str. 150
E-mail: yakovenko_a at ukr.net

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