AMBER Archive (2000)

Subject: Re: PME with charged system

From: darden (darden_at_gamera.niehs.nih.gov)
Date: Fri Aug 18 2000 - 23:52:26 CDT

Dear Marcela,
Setting ischrged=1 will leave the charge there but put in a compensating
plasma background. This should give correct free energies of charging. It
has only been tested on ions like sodium, calcium etc. but it gave results
that agreed with Hummer et al and seem to be correct for bulk solvation.
For the details, see Darden,Pearlman, Pedersen JChemPhys 109, 10921 (1998)
Hope this helps
Tom Darden

On Tue, 15 Aug 2000, Marcela Madrid wrote:

> 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
>