[EMAIL PROTECTED] 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.
________________________________________________________________________
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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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