[AMBER] POL3 & SHAKE

From: Hemant Gangwar <hemant.physics.iisc.ernet.in>
Date: Tue, 9 Jun 2009 21:53:27 +0100

I am using POL3 as my explicit solvent using amber10.
manual suggest "minimization should be carried out without SHAKE".
Now I have two question
1)Is it ok to allow to move H in rigid water models.
2)When I tried minimization with(ntc=1,ntf=1),sander crashes but works
fine with ntc=2
One of the similar problem in mailing list suggest to use indmeth=1, even
though problem continues.
if I use TIP3P,then it works fine even with ntc=1.

-- 
Hemant Gangwar
Graduate Student
Centre for Condensed Matter Theory
Indian Institute of Science
Bangalore
Mob-9632726167
www.physics.iisc.ernet.in/~hemant
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Received on Mon Jul 06 2009 - 08:28:32 PDT