[gmx-users] GROMOS vs. GROMACS

David van der Spoel spoel at xray.bmc.uu.se
Fri Mar 1 03:02:22 CET 2002

On Thu, 28 Feb 2002, Nguyen Hoang Phuong wrote:

>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 

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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