[Pw_forum] Saving the ion velocities

[Antonio Tilocca]

Laura,

as far as I know, a normal restart of a previous Nose-thermostatted MD
run, with the thermostat turned off, does not reset the ion
velocities to zero, unless you specifically request it in the input:
if you send an input file/test case I could be able to tell more.

Antonio

--------------------
Antonio Tilocca
Chemistry - UCL
www.ucl.ac.uk/~uccaati
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>
> Message: 1
> Date: Thu, 28 May 2009 16:20:24 -0400 (EDT)
> From: Laura Henderson <laura.henderson1 at mycampus.uoit.ca>
> Subject: [Pw_forum] Saving the ion velocities
> To: pw_forum at pwscf.org
> Message-ID:
> 	<7110493.1243542024178.JavaMail.laura.henderson1 at mycampus.uoit.ca>
> Content-Type: text/plain; charset=UTF-8
>
> 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
>
> ---------
> Laura Henderson
> University of Ontario Institute of Technology, Ontario, Canada
>