[gmx-users] angular removal of COM and domain decomposition

XAvier Periole x.periole at rug.nl
Mon Mar 16 17:36:49 CET 2009


mdrun complains when I am asking for the angular removal of the COM  
with dynamic load balance on (with gmx-4.0.4). It says the combination  
is not
implemented and suggests to use particle decomposition, which is  
much much slower.

What would happen if the use of angular removal of the COM was  
"imposed" in a
subroutine implemented in an in house version (mean field boundary  
The code does not through the check_dd_restrictions so it is actually  
running but
it is actually difficult to see what the removal of the COM does.

Anyone would have an idea? may be Berk?


XAvier Periole
MD-Group / Groningen
The Netherlands.

More information about the gromacs.org_gmx-users mailing list