[gmx-users] Removal of angular velocity
lindahl at stanford.edu
Thu Aug 7 22:49:01 CEST 2003
Just to clarify -
Unless David or Berk changed it recently: in contrast to linear
momentum, angular momentum is not removed by default, but you can turn
On Thursday, August 7, 2003, at 01:43 PM, David wrote:
> On Thu, 2003-08-07 at 22:28, Michael Shirts wrote:
>> Hi, all-
>> If I understand the code correctly, GROMACS removes center of mass
>> 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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> 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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