[gmx-users] Removal of angular velocity

[David]

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
> 
> 
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-- 
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
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