Re: AMBER: Heating POL3 Box Troubles

From: David A. Case <>
Date: Fri, 14 Mar 2008 21:41:09 -0700

On Fri, Mar 14, 2008, David A. Case wrote:
> I think you have to set indmeth=1 (not the default of 3) until you have an
> equilibrated sample. If you look at the dipole temperatures you get, you
> will probably see crazy behavior there. In spite of what Thomas suggested,
> don't turn off SHAKE.
> This should be in the manual.

What I meant to say: this information should be added to the manual.


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Received on Sun Mar 16 2008 - 06:07:49 PDT
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