[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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