[gmx-users] pbc = full / gromacs 3.2.1

Abil Aliev abil4616 at yahoo.co.uk
Thu Dec 9 21:20:13 CET 2004

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?? 

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