[gmx-users] Optimization of the box size during an energy minimization?

[Jussi Lehtola]

On Thu, 23 Dec 2010 19:17:04 +0100
MyLinkka <mylinkka at gmail.com> wrote:
>       Does anybody know if it is possible to optimize the box size
> during an energy minimization in Gromacs?
> 
> Can I make pressure coupling if it's possible?
> Is there a workaround if there is no direct way?

On a related topic, if your startup configuration is far from the
equilibrium density, stabilizing it via MD might take ages. I used an
algorithm of repeated EM and box scaling to prepare the MD run input
for J. Phys. Chem. B, 2010, 114 (19), pp 6426–6436 (description in the
Appendix).
-- 
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Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi
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Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50632
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