[gmx-users] Free energy calculations

Michael Shirts michael.shirts at virginia.edu
Tue Nov 10 01:29:33 CET 2009

Can you be more specific in the question of what property you want to
compute for which molecule or molecules? Linear Interaction energy
approaches are not always very efficient for coulomb, and is
definitely not exact for the LJ term.  So LIE might not be what you
want to be doing.

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu

On Mon, Nov 9, 2009 at 1:49 PM,  <jorge_quintero at ciencias.uis.edu.co> wrote:
> I'm interesting to calculate Gibbs energy using g_lie application.
> Unfourtunately, I don't know what kind of state equation is the
> sub-program using.  Can you help me with that.
> Best regards
> Jorge R. Quintero
> Grupo de Investigación en Fisicoquímica Teórica y Experimental
> Universidad Industrial de Santander
> Bucaramanga, Santander - Colombia
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