[CPMD-list] Get intermolecular interaction by cpmd

[Axel Kohlmeyer]

On Fri, 19 Oct 2007, Younes Ansari wrote:

YA> Dear CPMD users,   
  I want to know how it is possible to parametrized a classical force field with CPMD. 
  Please send me a sample of  input file so I can edit that according
 to my case of study.

... and i always wanted a pony for christmas! ;-)

sorry, but if parametrizing a classical force field would 
be as simple as changing a CPMD input file, a lot of people
would get very angry about having labored hard for many, 
many years on developing classical force fields.

i suggest you have a look at the literature on how existing 
classical force fields have been parameterized. that being
said, you didn't even tell us what kind of system you want 
to get parameters for and that has a significant impact on
what would be a good strategy and whether it is at all
possible.

cheers,
   axel.


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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
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.