[gmx-users] hydration free energy

dgfd dgdfg 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?

More information about the gromacs.org_gmx-users mailing list