[gmx-users] FEP

[Steven Neumann]

Thank you guys! So, is there any tutorial in Gromacs for calculating free
energy of ligand binding using FEP?

Steven

On Mon, Oct 10, 2011 at 2:02 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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<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.
>
> -Justin
>
> 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
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
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