Re: [AMBER] TI problem

From: David A Case <>
Date: Fri, 12 Oct 2012 11:13:00 -0400

On Fri, Oct 12, 2012, Fabrício Bracht wrote:

> But what about PME. Won't sander complain that the system charge is not zero?

(1) Can't you just try it and see?

(2) No, sander won't complain...we do TI calculations in which the system
charge changes all the time. The "classic" paper on this:

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


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Received on Fri Oct 12 2012 - 08:30:02 PDT
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