[AMBER] Softcore potentials in TI calculations

From: Vivek Shankar Bharadwaj <vbharadw.mymail.mines.edu>
Date: Fri, 28 Sep 2012 10:15:04 -0600

Hi there,

I am performing TI calculations of ligand binding to an enzyme. In my case
I have states where in the ligand is bound and unbound. I understand that
the ifsc flag helps in phasing out the VDW effects of the atoms in a
particular state and needs to be mentioned along with the scmask.

I was wondering if the ifsc=1 flag needs to be mentioned in the case
(bound) when scmask is not required to be mentioned?

Thanks 

-- 
Vivek S. Bharadwaj
Graduate Student
Department of Chemical and Biological Engg.
Colorado School of Mines
Golden Colorado
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Received on Fri Sep 28 2012 - 09:30:02 PDT
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