[gmx-users] Removal of angular velocity

[Erik Lindahl]

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  
it on.

Cheers,

Erik


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  
>> 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
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