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

Berk Hess gmx3 at hotmail.com
Thu Apr 25 14:05:51 CEST 2013


Twin-range will lead to extra errors, which could be negligible or not.
But the errors should be the same and have the same effects in different versions.
I think nothing has changed in the twin-range treatment from 4.5 to 4.6, but I am not 100% sure.

Which version with twin-range matches your non twin-range results?



> Subject: Re: [gmx-users] Differences between 4.5.5 and 4.6.2-dev?
> From: kessel at icp.uni-stuttgart.de
> Date: Thu, 25 Apr 2013 10:38:35 +0200
> To: gmx-users at gromacs.org
> 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
> Stefan
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