[CPMD-list] how to choose a different set of initial velocities?

[Axel Kohlmeyer]

On Wed, 28 Mar 2007, Bin Pan wrote:

BP> Hi all,

dear bin,

BP> I want to assign a different set of initial velocities according to 
BP> Boltzmann distribution when starting a MD simulation
BP> in CPMD at a given temperature. Is there a knob present in the 
BP> current code that I can tune to achieve this?

the best way to do this is probably to write your own code and
have it generate a new velocity distribution and write it out
as a GEOMETRY file and then use RESTART GEOFILE. 

of course, you are invited to put the code directly into CPMD...

cheers,
   axel.

BP> 
BP> Please let me know and thanks a lot in advance!
BP> 
BP> Best regards,
BP> Bin.
BP> 
BP> 
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BP> CPMD-list at cpmd.org
BP> http://cpmd.org/mailman/listinfo/cpmd-list
BP> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
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