[gmx-users] PME-user for electrostatics

Argyrios Karatrantos argyriosk at yahoo.com
Thu Nov 27 22:37:36 CET 2008


i want to use a different function than the Coulomb to calculate the electrostatics 

between charged ions. So i am thinking to user the PME-user option for the electrostatics.

The manual says for the PME-user option"The PME mesh contribution is subtracted from the user table by mdrun".

what that means?  should i have to add the short-range-potential (given by equation-4.33 in the manual)

in the user table, because that will be subtracted with the mdrun? 

please let me know,  and thanks a lot for your help


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