AMBER Archive (2009)

Subject: Re: [AMBER] xmin

From: Scott Brozell (sbrozell_at_rci.rutgers.edu)
Date: Sun May 17 2009 - 15:45:27 CDT

Hi,

On Thu, May 14, 2009 at 10:29:09PM +0100, Peter Varnai wrote:
>
> I noticed that that xmin minimiser (amber 10) terminates the cycles
> before it reaches either maxcyc or drms. It prints RMS=0.0 values
> along the cycles except in the 'final results'. It does not seem to be
> able to handle periodic systems. Is there a way to force xmin to reach
> maxcyc or drms?

There is a problem at the least with the RMS.
However, using ntmin=3 in test/dhfr/Run.dhfr.min does terminate at maxcyc=5
For bug reporting purposes what range of maxcyc or drms have you tried ?

It may take a while for me to get to this.
Thanks for the report,
Scott

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