[gmx-users] Ligand Internal energy

Marcelo Depolo marcelodepolo at gmail.com
Thu Sep 6 04:15:38 CEST 2012

I am not from the area but I believe that a quantum approach is needed for
proper validation of protein-ligand complex.
Use Gromacs in order to lead you to the best frame (or pose), but calculate
the energies in a quantum perspective.

It probably wasn't a useful comment but i did anyway =)
Good luck!
Marcelo Depólo

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