AMBER Archive (2006)

Subject: Re: AMBER: simulated annealing run--temp won't rise

From: David Case (case_at_scripps.edu)
Date: Fri Feb 03 2006 - 00:46:00 CST

On Thu, Feb 02, 2006, Kenley Barrett wrote:
>
> I am trying to run a simple simulated annealing run, and for some reason the
> temperature is rising to 300 degrees and staying there (rather than rising
> to 1000 and then cooling the way I want it to). I have cut and pasted my
> input file below, and I would be very grateful if someone could tell me what
> mistake I am making.

You need to set nmropt>0 to use the time-varying target temperature option. I
know this is not intuitive (since you are probably not doing anything related
to NMR) but there you are.....

...dac

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