[gmx-users] Multiple Simulations
David van der Spoel
spoel at xray.bmc.uu.se
Mon Jan 12 16:33:01 CET 2004
On Mon, 12 Jan 2004, Anton Feenstra wrote:
>I've been looking through literature, but was unable to locate papers
>that rigorously treat how to combine trajectories from multiple simulations
>of the same system. In principle, one has to assign a (statistical)
>weight to each of the simulations before taking, e.g., averages over
>the combination. Can anyone give me a hint or a few pointers?
Doesn't that depend on the kind of properties? If the simulations are
under the same conditions (T,P etc.) then I'd say one can just
linearly average most properties.
David van der Spoel, PhD, Assist. 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://xray.bmc.uu.se/~spoel
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