[AMBER] Minimizations and Equilibrations for TI

From: Vivek Shankar Bharadwaj <vbharadw.mymail.mines.edu>
Date: Thu, 27 Sep 2012 09:20:31 -0600

Hi there,

I am attempting to perform TI calculations for my enzyme system.

I was wondering if the the Minimizations and Equilibration steps can be
done independent of TI calculations i.e. Do the minimizations and
equilibration MD runs w/o the ifsc icfe flags in the input. 

-- 
Vivek S. Bharadwaj
Graduate Student
Department of Chemical and Biological Engg.
Colorado School of Mines
Golden Colorado
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Received on Thu Sep 27 2012 - 08:30:02 PDT
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