[gmx-users] more than 2 step*.pdb files?
feenstra at chem.vu.nl
Fri Jun 6 09:13:00 CEST 2003
Berk Hess wrote:
> I thought that was not possible, but I see now that some time ago
> David changed the code to pass the error status form the constraint
> routines and removed the fatal_error in the LINCS code.
> A call to fatal_error should now be added at a higher level in the code,
> as such a simulation is probably not reliable anymore.
To get that straight: does this mean that there is a chance that a simulation
keeps on running, when it should actually have crashed? But, that in that case
there are also (many) step*.pdb files written?
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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