[AMBER] Thermodynamic integration more questions!

From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Date: Wed, 23 Oct 2019 13:50:29 +0000

Hi, I did use the setup.sh script provided in the tutorial, and it created 2 master folders : COMPLEX and :LIGAND

Inside COMPLEX directory, I have 3 folders --> decharge, recharge, vdw_bonded…

If I am doing a absolute free energy calc, I do not need to use the recharge steps, right?

My ligand Is 10 atoms; I need to disappear it for calc the absolute FE of bidning using TI.

Please suggest if what I am understanding is wrong.


AMBER mailing list
Received on Wed Oct 23 2019 - 07:00:02 PDT
Custom Search