[gmx-users] Gromacs 4.0.2 vs. 4.0.3

[Rainer Bockmann]

...as shown in the mdp-file, I used gen-vel at 280K, no freeze groups.
Best
Rainer

On Apr 2, 2009, at 1:13 PM, Martin Höfling wrote:

>
> Am 02.04.2009 um 12:42 schrieb Rainer Bockmann:
>
>
>> the difference is probably due to thermal coupling: with Berendsen  
>> thermostat, Gromacs versions 3.3.3 to 4.0.4 yield similar results.  
>> In contrast, using v-rescale, results using version 4.0.2 are  
>> significantly different from 4.0.3 or 4.0.4 results.
>
> Are you using freeze - groups and are your initial velocities to  
> small?
>
> Best
> 	Martin
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__________________________________________________________
Dr. Rainer Böckmann
Theoretical & Computational Membrane Biology
Center for Bioinformatics Saar
Universität des Saarlandes
Gebäude C7.1, EG
D-66041 Saarbrücken, Germany
Phone: ++49 +681 302-64169 / 68627  FAX: ++49 +681 302-64180
E-Mail: rainer at bioinformatik.uni-saarland.de
http://www.bioinf.uni-sb.de/RB/
___________________________________________________________