[gmx-users] What is the difference between joined and seperate tem coupling?

Erik Lindahl lindahl at sbc.su.se
Tue Nov 1 08:16:57 CET 2005


If you use PME you're fine with either. If you have cut-offs and  
large drifts in energy you run a risk of e.g. the water beeing cooler  
than the protein if you only use global coupling.



On Nov 1, 2005, at 1:28 AM, Tanping Li wrote:

> Dear all,
> I am simulating the hyrdation issume of protein under
> NVT  condition. We use Gromos96 force field. I noticed
> that in the tutorial mdp file, the protein and solvent
> are tem coupled seperately. Could I use the global
> tem-coupling? Is there any real difference between
> them?
> Thank you very much for your reply.
> Best
> Tanping Li
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Erik Lindahl  <lindahl at sbc.su.se>
Assistant Professor, Stockholm Bioinformatics Center
Stockholm University, SE 106 91 Stockholm
Phone: +46 8 5537 8564     Fax: +46 8 5537 8214

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