[gmx-users] Skewed box using Parrinello-Rahman pressure coupling

reich at mpikg.mpg.de reich at mpikg.mpg.de
Fri Mar 7 22:41:48 CET 2008

Hi Berk,

I´ll try the setting you proposed and let you know wether it worked.

Stephane, thanks for your tip but I already use h-bonds as the constraints



> Berk Hess a écrit :
>> Hi,
>> I now realized that my fix what completely incorrect.
>> I wanted to multiply the margin of 0.0001 by 2, not the factor 0.5.
>> But my mistake means that is now given an error when the off diagonal
>> element is relatively more than 1 instead of more than 0.5.
>> This is a far too weak check.
>> So I would not expect any fatal errors any more with this incorrect
>> check.
>> Therefore I don't understand why you still get errors.
>> Could you try changing BOX_MARGIN to 0.5005, as it currently is in
>> version 4.0?
>> Berk.
> We thus need a hot fix for 3.3.3?
> To Luther:
> Do you have by any hazard
> constraints                = all-bonds
> if so, could you check if the run has the error with h-bonds?
> In my case that solved the issued with the error message. I suspect a
> rounding problem but i have not figured out it yet (not really searched
> for, btw).
> Cheers,
> Stéphane

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