AMBER Archive (2007)

Subject: Re: AMBER: sander/topology problem

From: Jin-Soo Kim (kjs2000_at_gmail.com)
Date: Fri Mar 23 2007 - 08:31:00 CST

Hello,

I am a "sander" user.

 Is sander.MPI support different 'molecules' for coupling?

Thank you,

Jinsoo Kim
KU Korea

2006/10/18, David A. Case <case_at_scripps.edu>:
>
> On Tue, Oct 17, 2006, Lorenzo Gontrani wrote:
>
> > Then I turned to box pressure
> > equilibration, running a simulation at low temperature with tight
> coupling
> > (taup = 0.01).
>
> Don't do that. See if the problem goes away with taup of 1.0 or 2.0.
> (Very small values of taup are both non-physical and dangerous.)
>
> ...dac
>
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-- 
Jin-Soo Kim
KonKuk Univ.
kjs2000_at_gmail.com

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