[gmx-users] Highest possible temperature in NPT?

David van der Spoel spoel at xray.bmc.uu.se
Tue May 2 20:51:56 CEST 2006

chris.neale at utoronto.ca wrote:
> It is not immediately clear how one would implement REMD with NPT. In the
> simplest instance, your monte carlo test would be based on unscaled volumes
> (that would later scale) and including data from some time period X after a move
> would lead to a non-maxwellian distribution that was overly spread to other
> temperature umbrellas (worse, your lowest temperature would be unbalanced by the
> presence of only higher-temperature skewing data.)
This is a solved problem, see Chem Pys Lett 335 (2001) p 435.
This is is the algorithm that is implemented in GROMACS 3.3
> Probably you need to scale volume at the same time that you scale temperature in
> your REMD system. This should solve your other problems.
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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