[gmx-users] pbc = full / gromacs 3.2.1
abil4616 at yahoo.co.uk
Fri Dec 10 20:12:26 CET 2004
is there any way of detecting this or similar type of option
incompatibilities by grompp? pbc=full with constraints on passes with no
>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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