[gmx-users] Multiple Simulations

[David van der Spoel]

On Mon, 12 Jan 2004, Anton Feenstra wrote:

>Hi Users!
>
>
>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.
________________________________________________________________________
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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