AMBER Archive (2008)

Subject: Re: AMBER: Heating POL3 Box Troubles

From: David A. Case (case_at_scripps.edu)
Date: Fri Mar 14 2008 - 23:41:09 CDT

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.

...dac

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