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

Berk Hess gmx3 at hotmail.com
Mon Mar 16 18:34:11 CET 2009

> From: x.periole at rug.nl
> To: gmx-users at gromacs.org
> Date: Mon, 16 Mar 2009 17:36:49 +0100
> Subject: [gmx-users] angular removal of COM and domain decomposition
> Dears,
> mdrun complains when I am asking for the angular removal of the COM  
> together
> with dynamic load balance on (with gmx-4.0.4). It says the combination  

You mean domain decomposition.

> is not
> implemented and suggests to use particle decomposition, which is  
> unfortunately
> 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  
> potential)?
> 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?
> Thanks,
> XAvier.

What do you mean with "imposed"?
If you impose it correctly, it would of course work.


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