[DFTB-Plus-User] the electronic density output during MD simulation
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yijhon at uos.ac.kr
Mon Feb 22 08:20:53 CET 2021
Hello,
I'd like to know whether we can efficiently perform MD simulations of liquid using dftb+.
Is there an example file for liquid MD simulation (e.g., water) using dftb+?
To output the electronic densities (cube files) of the system periodically during MD simulation, what keywords should we use?
Thank you for your answers in advance.
Best regards,
Young
Research Professor
Brain Korea 21 Four, Department of Electrical and Computer Engineering
University of Seoul, Seoul, Korea
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