[gmx-users] Constraint algorithm error
feenstra at chem.vu.nl
Fri Jul 23 17:49:14 CEST 2004
nicolas Dinter wrote:
> There is only the diphenyl carbonate ( Phenyl-O-CO-O-Phenyl ) in the box.
> I use the Berendsen prssure coupling with tau_p=10 (so very slow).
> I used constraints as bonds in the itp file.
Right - so you have constaints regardless of the .mdp file option set.
Now you will need to look at strange energies and/or bad contacts.
You may need to decrease nstener or nstxtcout to see the problem starting
before the simulation crashes. Also, you may need to disable the output
buffering by setting LOGBUFS=0 (environment variable).
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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