AMBER Archive (2008)

Subject: Re: AMBER: Hydration free energies of charged ions using PME

From: David A. Case (case_at_scripps.edu)
Date: Wed May 28 2008 - 11:51:26 CDT

On Wed, May 28, 2008, Markus Kaukonen wrote:
>
> Finally, could somebody point out a publication were
> standard-periodic-AMBER would have been used to calculate absolute
> free energies for charged systems?

The standard reference is here:

%A T. Darden
%A D. Pearlman
%A L.G. Pedersen
%T Ionic charging free energies: Spherical versus periodic boundary
conditions
%J J. Chem. Phys.
%V 109
%P 10921-10935
%D 1998

Tom Darden may want to comment the individual terms (with all kinds of
confusing terminology!) that you mention. A lot of the confusion comes from
the difference between how Monte Carlo simulations are coded, compared to MD
simulations.

...regards...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu