[gmx-users] pbc = full / gromacs 3.2.1
spoel at xray.bmc.uu.se
Thu Dec 9 21:40:19 CET 2004
On Thu, 2004-12-09 at 20:20 +0000, Abil Aliev wrote:
> often i get error message about some unsettled water
> atom when using pbc=full. if this is changed to xyz,
> things proceed smoothly. once i changed constraints to
> hbonds from all-bonds keeping pbc full. this also
> helped. But pbc=full with constraints=all-bonds is not
> reliable and md may fail even after ~2ns of run. i
> gather pbc=full is a relatively new option and has not
> been tested fully compared to pbc=xyz??
pbc=full can not be used with constraints.
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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