[gmx-users] Hypothetical Scanning Molecular Dynamics in Gromacs?

Albert mailmd2011 at gmail.com
Thu Jun 4 14:46:39 CEST 2015


Hello:

I found a very nice free energy evaluation methods called "Hypothetical 
Scanning Molecular Dynamics" and it can evaluate absolute entropy S and 
the absolute free energy:

http://www.csb.pitt.edu/Faculty/Meirovitch/reconstruction-web/reconstruction-web.html

http://www.csb.pitt.edu/Faculty/Meirovitch/reconstruction-web/software/software.html

I am just wondering is there any similar tool in Gromacs to do this?

Thanks a lot

Albert


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