[gmx-users] Gromacs 4.0.2 vs. 4.0.3

[Martin Höfling]

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