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
--
Stéphane Téletchéa, PhD. http://www.steletch.org
Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig
INRA, Domaine de Vilvert Tél : (33) 134 652 891
78352 Jouy-en-Josas cedex, France Fax : (33) 134 652 901
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