[gmx-users] Removal of angular velocity

David spoel at xray.bmc.uu.se
Thu Aug 7 22:39:00 CEST 2003

On Thu, 2003-08-07 at 22:28, Michael Shirts wrote:
> Hi, all-
> If I understand the code correctly, GROMACS removes center of mass angular
> momenum for periodic boundary conditions.  Is this the case?  If so, what is
> the rationale for this?  Periodic boundary conditions are not isotropic for
> rotations, so I wouldn't think that it would be a good idea.
He he... this is why it's optional... You could have two groups, like
two molecules in vacuum that you would want to stop the rotation of. No
clue what it would be good for, but stranger things have been done.

> Thanks,
> Michael Shirts
> Pande Group
> Stanford University
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

More information about the gromacs.org_gmx-users mailing list