PME with charged system

From: Marcela Madrid <>
Date: Tue 15 Aug 2000 10:31:04 -0400


Is there a way to use PME on a system that has a net charge
of +1 ? What kind of error would that introduce?
I am trying to calculate the difference in free energy between a neutral
system and one with a charge of +1.
thank you, Marcela
Received on Tue Aug 15 2000 - 07:31:04 PDT
Custom Search