[Pw_forum] Saving the ion velocities
Laura Henderson
laura.henderson1 at mycampus.uoit.ca
Thu May 28 22:20:24 CEST 2009
Hi to all,
I have a question about molecular dynamics on Quantum Espresso. We use
the Nose thermostat to control the temperature of our system; however,
we also need to run free molecular dynamics without the Nose thermostat
on. When the thermostat is turned off, the ion velocities reset to
zero, so the system is quenched to zero Kelvin. Is there a way to turn
off the Nose thermostat without the ion velocities resetting to zero?
Thanks
Laura
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Laura Henderson
University of Ontario Institute of Technology, Ontario, Canada
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