[gmx-users] Relaxation under zero-stress boundary conditions

David van der Spoel spoel at xray.bmc.uu.se
Mon Sep 13 08:31:17 CEST 2004

On Sun, 2004-09-12 at 23:58, Maurice de Koning wrote:
> Hi,
> I would like to use GROMACS to optimize and study dislocation structures
> in molecular solids. In this light I would like to know if it is possible to
> carry out energy minimization under constant-stress (typically zero-stress)
> boundary conditions. I know GROMACS includes the Parrinello-Rahman
> algorithm but from the manual it seems one can only use it while running
> MD. Has it been implemented also for structure optimization?
No, but you could consider simulated annealing, where you run MD with a
decreasing temperature (and keep running for a few ps at 0K). This works
as a very powerful minimizer.
> Cheers,
> Maurice
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