[CP2K-user] [CP2K:19038] Nosé-Hoover thermostat mass(es) during NVT molecular dynamics

'Chiara Ribaldone' via cp2k cp2k at googlegroups.com
Thu Jun 29 13:39:34 UTC 2023


Dear CP2K developers, 

a quick question on the setup of the thermostat mass(es) in the molecular 
dynamics simulation with Nosé-Hoover thermostat, that should correspond to 
the parameter Q in equation 2.23 by S. Nosé in J. Chem. Phys. 81, 1 (1984), 
extended to m values of the mass if Nosé-Hoover chain method with m 
thermostats is used.
Is there a way to fix from input file the value of the thermostat mass(es)? 
I found the subsection MASS (in the section NOSE), keyword DEFAULT_KEYWORD, 
is this correct? If yes, what is the units required in the input file for 
the mass(es)?

Thank you very much!!

Chiara R.

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