[gmx-users] multiple time scales systems

David spoel at xray.bmc.uu.se
Tue Jul 16 20:49:58 CEST 2002

On Tue, 2002-07-16 at 17:59, Nguyen Hoang Phuong wrote:
> Dear All,
> have anyone ever tried to use the reversible reference system
> propagator algorithm for systems with multiple time scales
> in GROMACS? 
No, because many of us back in Groningen thought it was not a good idea
in terms of accuracy. Some MD programs use PME where the forces are only
updated every N-th step. This is not good since the short range forces
are modulated. 

Having said that, I can imagine that people would like to experiment
with it. You'd have to modify the update (integrator) algorithm and
possibly save some extra force arrays.

> Regards,
> Phuong
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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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