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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Received on Sun Jun 11 2006 - 06:07:14 PDT
