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

Tengfei Luo luotengf at msu.edu
Tue Mar 13 22:34:07 CET 2007


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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