[AMBER] Regarding setting up FEP calculations in AMBER18

From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Date: Mon, 26 Aug 2019 18:59:52 +0000

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, donít 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 Mon Aug 26 2019 - 12:30:02 PDT
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