[gmx-users] FEP

Justin A. Lemkul jalemkul at vt.edu
Mon Oct 10 15:02:56 CEST 2011

mohsen ramezanpour wrote:
> Hi
> Please have a look at Dr.Justin tutorial page at the following link:
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/index.html

This tutorial is not for FEP explicitly, but may be of some use.  There is 
discussion on using the BAR algorithm for binding free energy calculations.


> Cheers
> On Mon, Oct 10, 2011 at 12:27 PM, Steven Neumann <s.neumann08 at gmail.com 
> <mailto:s.neumann08 at gmail.com>> wrote:
>     Hi Gmx Users,
>     Can you suggest some reading and some tutorial in calculations of
>     binding free energy (ligand binding) in Gromacs? ?I want to use Free
>     Energy Perturbation method.
>     Steven
>     --
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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