[gmx-users] Constraint algorithm error

nicolas Dinter dinter at rc.m-kagaku.co.jp
Fri Jul 23 08:27:07 CEST 2004

Dear Gromacs users,

I am simulting a 64 diphenyl carbonate molecule box, at 1bar and 298K. After
building a big box (15*15*15) I am reducing the box size by NPT. So far it
runs well but now the calculation crash after several steps.  In the md.log
file I found the error: "constraint error in algorithm step 84910...".
I wonder if it's not a Gromacs problem, because in my mdp file I specified:
constraints= none, and I tried to use the shake algorithm with a 0.0001
shake_toll and I also tried the lincs algorithm with lincs_order = 4.
Any idea?

Nicolas Dinter

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