[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.
> gmx-users mailing list gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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
More information about the gromacs.org_gmx-users