[gmx-users] GROMOS vs. GROMACS

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Fri Mar 1 11:07:45 CET 2002


The Berendsen temperature coupling is used for relaxing the system (in
first 10ps) and for the long run, the  Nose-Hoover temperature coupling
is employed. By this way I can have the right temperature. Is it OK?
(I still use the  Reaction-Field in GROMACS).



> >The PME is used and the right temperature is obtained. However, how can
> >I control the temperature if I use the Reaction-Field in GROMACS?

> The normal way, with either Berendsen or Nose-Hoover t coupling. THe 
> latter will give you exact temperature, but different artefact than 
> Berendsen. Check out the Berendsen84 reference (J Chem Phys) for a 
> comparison.
> Groeten, David.
> ________________________________________________________________________
> Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
> Husargatan 3, Box 576,  	75123 Uppsala, Sweden
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