[gmx-users] GROMOS vs. GROMACS

[David van der Spoel]

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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++