[gmx-users] Removal of angular velocity
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.
> Michael Shirts
> Pande Group
> Stanford University
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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
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