[gmx-users] Rised temperatures

[David van der Spoel]

On Tue, 2003-04-08 at 16:00, Ing. Vojtěch Spiwok wrote:
> Dear Gromacs users/developers
> I'm running MD of solvated protein in Berendsen temp.
> coupling (tau_t = 0.2) and in Parinello-Rahman presure
> coupling. Bond lenghts are constrained. The temperature
> of the system is rised (approx 20 K) from ref_t for whole
> (1 ns) simulation. Is it normal or is it error / incompatibility
> in settings ? Is it possible to reduce it by increasing of
> tau_t 
It depends on other settings, in  particular the cut=off. If you use a
short cut-off you will have a lot of error in the interaction and henc
more heating. For cut-off it is recommended to use twin range
(0.9/1.4/1.4 nm) with nstlist = 5 and T coupling of 0.1 ps, on protein
and water separately.

?
> Thanks
> 
> Vojtech Spiwok
> ICT Prague
> Czech Republic
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
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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