[gmx-users] hydration free energy
roinato at mail.ru
Fri Jan 5 15:30:02 CET 2018
>If there are no vdW and Coul it still calculates the average energy, which without soft-core technique can be very large when atoms overlap.
>You can read http://www.sciencedirect.com/science/article/pii/S0010465516303411 Eq. (2) and the following text etc.
>You can try a soft-core technique to see if it is better.
Am I need to use both sc-alpha and sc-coul in that case or it is enouth to write
sc-coul = no ; linear interpolation of Coulomb (none in this case)
as in the mentioned tutorial?
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