[CPMD-list] (no subject)

[Axel Kohlmeyer]

On Sat, 28 Jul 2007, brandon wrote:

BK> Hello,
BK>   I am wondering if CPMD's path integral formulation allows one to
BK> extract the energy differences between quantized nuclear states.  Thank
BK> you very much.

hi brandon,

the path-integral implementation in CPMD essentially runs 
a group of 'regular' CPMD runs. so in principle you should
be able to run any kind of (supported) analysis on the individual
restart files created by the path-integral run. you'll just
have to rename them to be able to read them in and write
some shell/awk/perl/python/tcl/matlab/??? scripts to collect
the information you want from the various outputs.

cheers,
   axel.

BK>   Brandon Keith
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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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If you make something idiot-proof, the universe creates a better idiot.