[gmx-users] can we do FEP MAPPER calculation in Gromacs?

Albert mailmd2011 at gmail.com
Mon Sep 22 16:47:15 CEST 2014


I just found a pretty nice free energy calculation methods: FEP MAPPER. 
It can make a "energy circle" between different scalefold ligands which 
improved a lot for the free energy values.


I am just wondering, is it possible to do it in Gromacs?

Thank you very much.


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