[CPMD-list] metadynamics

[Axel Kohlmeyer]

On Tue, 20 Dec 2005 gunaydin at ucla.edu wrote:

HG> Hi,

hi,
 
HG> I am a newbie in CPMD and I want to run metadynamics simulation. I was
HG> wondering if someone can give me a reference or information about how to
HG> determine metadynamics parameters.

first off, i would strongly recommend, you familiarize yourself
with running regular CPMD md trajectories before starting with 
metadynamics, so you won't confuse problems arising from the 
metadynamics module with those originating in the CP-md part.

apart from that, the metadynamics module is probably the best
documented feature in the cpmd manual (including references)
and lots of examples with comments are in the cpmd test distribution.


HG> For example,
HG> 
HG> how to determine the force constant (k) and mass (M) for fictitious CV's.
HG> 
HG> how to determine the height of the hills potentials.
HG> 
HG> how to determine the extent of the gaussian functions (hills shift) and
HG> the cut-off distances
HG> 
HG> by using an analysis run.

see the README files in the cpmd test distribution.

regards,
     axel.
HG> 
HG> Best Regards, Hakan
HG> 
HG> _______________________________________________
HG> CPMD-list mailing list
HG> CPMD-list at cpmd.org
HG> http://cpmd.org/mailman/listinfo/cpmd-list
HG> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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