[gmx-users] pbc = full / gromacs 3.2.1

[David]

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.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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