[gmx-users] Binding Free energy calculation

Dallas Warren dallas.warren at monash.edu
Mon Nov 26 01:19:16 CET 2018


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 Sun, 25 Nov 2018 at 19:19, KRISHNA PRASAD GHANTA
<chemkrish18 at gmail.com> wrote:
> Dear
>   Gromacs User , I am working on protein and Ionic liquid interaction. I am trying to calculate the Ionic liquid binding free energy per ionic liquid molecule, is there any way by which I can predict the binding free energy
> In pre processing or post processing simulation.
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