[CPMD-list] Any way to monitor the K-S energy along with MD run?

[Nisanth Nair]

Hi,
The information you need is in the ENERGIES file. More details are in the 
manual.
with best wishes,
Nisanth

On Tue, 13 Mar 2007, Tengfei Luo wrote:

> Dear All:
> I want to analyze the total classical energy of each atom after a MD run is 
> done. I know that in CPMD, the classical energy shoud be EKS+EKION. I can 
> get the EKION of each atoms from the trajectory, but I don't know how to get 
> the EKS. Is there any files that contains the information of EKS? If not, 
> will integrating forces of each atom wrt. atomic coordinates result in the 
> EKS as EKS is the conterpart of potential energy in classical MD?
> 
> Thank you!
> 
> Regards,
> 
> Tengfei 
> 
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=========================================================================== 
 Nisanth N. Nair
 Lehrstuhl fuer Theoretische Chemie   Tel: ++49 (0)234 32 22121
 Ruhr-Universitaet Bochum                Fax: ++49 (0)234 32 14045
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 D-44801 Bochum, Germany
 Email: nisanth.nair at theochem.ruhr-uni-bochum.de
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