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.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.gmail.com
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Received on Sun Mar 25 2007 - 06:07:43 PDT
