AMBER Archive (2006)

Subject: Re: AMBER: save coordinates during SANDER minimisation

From: David A. Case (case_at_scripps.edu)
Date: Thu Jun 08 2006 - 17:39:01 CDT

On Thu, Jun 08, 2006, Hannes Barsch wrote:

> I would like to visualise the energy minimisation of a molecule. Therefore
> I want to print out the coordinates of the molecule's atoms every given
> number of steps (i.e. save a restart file).

Amber does not include this option for minimization. I would guess that none
of the developers felt a need for it: for most macromolecules, structural
changes upon minimization are pretty boring.

You could look at runmd.f to see how mdwrit() is called, then add a similar
functionality to runmin.f

...good luck...dac

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