On Wed, Dec 18, 2019, wangjianing_mail wrote:
>
> I am trying to calculate the relative binding free energy difference
> between 2 ions which have the same charge. I just need to calculate
> their different VDW interaction contribution to total free energy. So
> I think there is no need to turn off electrostatic interactions
> during calculations.
As you suggest, this should be an easy transformation. Don't use
softcore: softcore is only for cases where atoms are appearing or
disapperaing during the transformation, which is not the case for your
problem. Just do a standard (one-step) TI calculation with no softcore
parts.
....dac
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Received on Wed Dec 18 2019 - 07:00:03 PST
