[gmx-users] angular removal of COM and domain decomposition
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
> 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
You mean domain decomposition.
> 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?
What do you mean with "imposed"?
If you impose it correctly, it would of course work.
Express yourself instantly with MSN Messenger! Download today it's FREE!
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users