[gmx-users] pbc=full, gromacs 3.2.1

Abil Aliev abil4616 at yahoo.co.uk
Thu Dec 9 21:01:40 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 after ~2ns of run. i gather pbc=full is a relatively new option 
and has not been tested fully compared to pbc=xyz??

More information about the gromacs.org_gmx-users mailing list