Hi Debarati
I am also looking for some tutorial to calculate binding free energy using
FEP and TI method.
Here is the one I found just now
http://ambermd.org/tutorials/advanced/tutorial9/#setup_sander
If you found some other please share with me.
Dear Amber users
If anyone knows more advanced than this one please let me know.
Thank you
Sadaf
On Mon, Aug 26, 2019 at 8:00 PM Debarati DasGupta <
debarati_dasgupta.hotmail.com> wrote:
> Hi,
>
> I have been asked to compute free energies of a protein kinase-ligand
> binding using FEP and TI methodology.
> I have been reading about the approaches to understand them before I try
> to implement it.
>
> Is there any tutorial which explains how to setup FEP in Amber?
> I found that there is a TI tutorial regarding pKa calculation, don’t know
> ifd its of much use but I would appreciate nay help from anyone who has
> done FEP calculations earlier.
>
> Thanks
>
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Received on Fri Sep 06 2019 - 05:00:02 PDT
