[gmx-users] free energy calculation

[Alessandra Villa]

Hi,  
 To have an idea you could see the article 
Villa, Mark J. Comput. Chem. (2002) vol 23 p.548 
There 
solvation free energy calculation using Gromacs 
were reported.

alessandra

*******************************************************************************
  Dr. Alessandra Villa		E-mail a.villa at chem.rug.nl
  Biophysical Chemistry        Tel. ++31-50-3634338  Fax. ++31-50-3634800 
  University of Groningen
  Nijenborgh 4
  9747 ag Groningen
  The Netherlands	
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On Tue, 30 Apr 2002, Peter Fojan wrote:

> Hiall,
> I have a question does anybody have any experience in the calculation of
> free energy in Gormacs,. I try to calculate the free energy in a
> solution of a solute in different solvents, like water, octanol,
> octanthiol. Can anybody give me some hints or ideas how to do this in
> Gromacs?
> Thanks for your help,
>                               Peter
> 
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