[gmx-users] Wrong Shake Tolerance

[Berk Hess]

Hi,

That is what I expected, as I wrote in my previous mail.
You conformations are probably fine.

Berk

> Date: Mon, 16 Mar 2009 17:13:43 +0100
> From: andreas.frank at ch.tum.de
> To: gmx-users at gromacs.org; Oliver.Demmer at ch.tum.de
> Subject: RE: [gmx-users] Wrong Shake Tolerance
> CC: 
> 
> Dear Berk,
> 
> thank you very much for the quick reply. We have used regular 
> reaction-field with cut-offs. The average temperature is not too low but 
> 5K too high (compared with the adjustment of the temperature bath), but 
> it read on the user-list that this behavior is common when using RF. We 
> are only interested in structure refinement in a solvent box, so 
> hopefully the results are ok?! At least, the peptide structures look 
> like as we expected it.
> 
> Bye,
> 
> Andreas
> -- 
> 
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