[gmx-users] FEP and soft-core potentials

Georgios Patargias G.N.Patargias at leeds.ac.uk
Tue Jul 24 17:49:06 CEST 2007


Just a quick question about Free Energy Pertubation simulations. Do I understand 
correctly that if the only thing that changes from State A to B is the partial charge 
of a single atom, then I don't need the soft core potentials? 


Best wishes 

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