[gmx-users] Differences between 4.5.5 and 4.6.2-dev?

Stefan Kesselheim kessel at icp.uni-stuttgart.de
Thu Apr 25 10:38:35 CEST 2013

Dear Berk, der GMXers,

On Apr 23, 2013, at 2:54 PM, Stefan Kesselheim <kessel at icp.uni-stuttgart.de> wrote:

> The temperature is 300.6, target temperature was 300. That should be fine. I did check weaker fields and weaker thermostat coupling. Everything stayed optimally consistent, within 4.5.5, however incompatible with 4.6.2.
> I'm rerunning with cutoffs=1.4 now. I should get results by tomorrow. 

Now results are there and without twin-range I obtain consistent results between the GMX-versions. I'm now switching on twin-range and rerunning to check if the error does reappear.

I don't know what would be better: Either I did something wrong in a very stupid way, or ...

Thanks for your patience

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