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

[alexander yakovenko]

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
03143
acad.Zabolotnogo str. 150
Kiev
Ukraine
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E-mail: yakovenko_a at ukr.net