[gmx-users] free energy calculation

Alessandra Villa A.Villa at chem.rug.nl
Mon May 6 16:39:02 CEST 2002

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


  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	

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
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list