AMBER Archive (2007)

Subject: Re: AMBER: Minimum energy tolerance gradient setting for minimization

From: David A. Case (case_at_scripps.edu)
Date: Tue Nov 06 2007 - 10:03:18 CST

On Tue, Nov 06, 2007, Sandhya Tiwari wrote:
>
> I would like to know the method in which a minimum energy tolerance gradient
> can be adjusted for minimization in Amber 8? For example, I would like the
> number of steps to be determined by the decrease in energy (between steps)
> to be lesser or equal to 0.1 kcal/mol.

You would have to modify runmin.f to do this. Amber minimizations stop after
a given number of cycles (maxcyc) or when the rms of the elements of the
gradient vector is less than drms.

[Note that your example is rather dangerous: a given step might have an
energy decrease of less than 0.1 kcal/mol, or even an energy increase, and
yet be nowhere near converged.]

...dac

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