AMBER Archive (2009)

Subject: Re: [AMBER] Regarding Minimization maxcyc

From: case (
Date: Mon Aug 10 2009 - 09:43:00 CDT

On Sun, Aug 09, 2009, Ashish Runthala wrote:

> How we set the upper limit of maxcyc during any minimization.

There is no good rule there, since it depends on the size and nature of the
system. A better strategy is to minimize until the rms-gradient goes below
some particular value. If you want a "true" local minimum (where the energy
will not change by further calcualtion), a value of around 10**-5 should be
OK. If you just want to get rid of big intial stresses, so that you could
continue with MD, a value of 0.1 (or even higher) might work. Generally, how
far you minimize is some compromise between cpu expense and the desired

...good luck...dac

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