AMBER Archive (2000)

Subject: PME with charged system

From: Marcela Madrid (mmadrid_at_psc.edu)
Date: Tue Aug 15 2000 - 09:31:04 CDT

Hi

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