AMBER Archive (2004)

Subject: Re: AMBER: energy criteria.

From: David A. Case (case_at_scripps.edu)
Date: Fri Apr 30 2004 - 10:36:13 CDT

On Fri, Apr 30, 2004, anshul_at_imtech.res.in wrote:

> I would like to know that like we can specify the convergence criterion
> during minimization using DRMS, is it possible to specify some kind of
> criteria regarding the energy of the system?

There is no other "built-in" convergence criterion. It would not be hard
to modify the code to add one.

...dac
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