[gmx-users] pbc = full / gromacs 3.2.1

[Abil Aliev]

is there any way of detecting this or similar type of option 
incompatibilities by grompp? pbc=full with constraints on passes with no 
warning.

David wrote:

>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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