[CPMD-list] CLASSICAL MD WITH CPMD

[Axel Kohlmeyer]

On Tue, 19 Jun 2007, Younes Ansari wrote:

YA> Dear CPMD USERS 
YA>  

dear younes ansari,

YA> I am interested in doing a Classical MD with CPMD version 3.9.1, I

can you please explain why? there is some classical MD support
in CPMD but it is primarily used to debug the MD integrator or
check the correct conversion of the force field parameters in
QM/MM simulations. there is no parallelization support and the
classical MD part is not particularly optimized. in almost all
cases, i can imagine, you are better off using one of the dedicated
classical MD packages like (in no particular order) gromacs, gromos, 
moldy, lammps, namd, amber, dl_poly, etc. etc.

YA> changed the MOLECULAR DYNAMICS CP to MOLECULAR DYNAMICS CLASSICAL
YA> but I recieved two warnings 1) Born Openheimer 2) FORCE FIELD so
YA> would you please:

YA> - tell me if I have to use any special kind of pseudopotentials

classical MD does not use force field parameters,
but analytical or tabulated potential parameters.
you have to provide those parameters.

YA> - send me a sample of classical md input file so I can edit that
YA> according to my case of study.

i don't have any input available to me, but you can derive 
the required input file format from reading the source code.
if you figure it out, please write a small text, so we can
include it in the manual. thanks.

YA> (I am studying  a bulk system of Argon)

unless you have not noticed, several classical MD 
packages actually ship a bulk argon system as 
demo example.

cheers,
   axel.

YA> Yours Sincerely
YA>  
YA> Younes Ansari 
YA> 
YA> 
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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.