[gmx-users] FEP and soft-core potentials

[David Mobley]

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.

David


On 7/24/07, Georgios Patargias <G.N.Patargias at leeds.ac.uk> wrote:
> Hello
>
> 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?
>
> Thanks.
>
> Best wishes
> George
>
>
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