[gmx-users] System temperature

[David van der Spoel]

On Tue, 2005-05-31 at 11:54 +0300, Arturas wrote:
> Hello,
> 
> I noticed that some MD simulations fluctuates about 302-305 °K,
> although I defined 300 in mdp. I use 0.1 for temperature coupling.
> 
> This value is not so drastically odd, but why ? Is tau_t too large ?
This is due to using a cut-off, which systematically heats the system.
If you use PME it will be within 0.5 K.

> 
> With best
> Arturas
> 
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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
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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