[gmx-users] FEP and soft-core potentials
dmobley at gmail.com
Tue Jul 24 18:00:34 CEST 2007
Right. In fact, usually you would lose efficiency by using soft core
potentials for an electrostatic transformation over doing it without
soft core. The purpose of soft core is just to fix the problem with
disappearing/inserting atoms which have 1/r^12 repulsion.
On 7/24/07, Georgios Patargias <G.N.Patargias at leeds.ac.uk> wrote:
> 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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