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 option. Best Luther > 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 _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
