Hi,
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.
But when I used the soft-core potential in my one-step transformation, not only vdw interaction was calculated by soft-core potential but also electrostatic force was calculated by soft-core potential too.
I wonder if there is a method that can just use the soft-core potential for VDW interaction but not for electrostatic part when I calculate free energy difference with the one-step transformation method. Or I can only use the three-step transformation method to calculate the electrostatic interaction and VDW interactionrespectively.
Thanks in advance!
Best,
Gini
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Received on Tue Dec 17 2019 - 22:30:02 PST
