[gmx-users] Default Electrostatic Algorithm for User Defined Potential

Shi, Yu (shiy4) shiy4 at mail.uc.edu
Tue Jun 25 22:38:39 CEST 2013

Hello everyone,

For a system of water (SOL) and ion (NA), if a speical potential needs to be applied only to
SOL and NA, we have to make a user-define tabulation potental table_SOL_NA.xvg. And then the
table.xvg is for the other groups of SOL SOL and NA NA.

Here is the question, for groups of SOL SOL and NA NA,  when table.xvg is adopted, the default electrostatic interaction (1/r) algorithm is the cut-off scheme. How could we use other schemes such as PME for that under periodic boundary condition?


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