[gmx-users] GROMOS vs. GROMACS

David van der Spoel spoel at xray.bmc.uu.se
Fri Mar 1 16:10:22 CET 2002

On Fri, 1 Mar 2002, Nguyen Hoang Phuong wrote:

>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).
I think it is fine. Take care though with multicomponent systems. You have 
to couple them separately (using either alogirthm).

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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