[gmx-users] Gibbs' free energy in MD

Dallas Warren dallas.warren at monash.edu
Thu Feb 8 03:49:43 CET 2018

You don't.  Free energy calculations are much more involved than that,
see http://www.alchemistry.org/wiki/Main_Page as a good resource for
details. Plus, of course, there are heaps of journal articles on it
and a good textbook will have details too.
Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble a nail.

On 6 February 2018 at 19:49, Raag Saluja <saluja.raag at gmail.com> wrote:
> Hi!
> How can I calculate Gibbs' free energy from the potential energy values
> obtained from the MD simulation?
> Regards,
> Raag
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