[DFTB-Plus-User] CouplingStrength in Nose Hoover thermostat

simin pahlavi simin.pahlavi at gmail.com
Wed Jun 3 16:32:04 CEST 2020


Dear DFTB users,
I have a question regarding Nose Hoover thermostat and I appreciate any
help.
I am performing Md using DFTB over a system of hydrocarbons ( C-H bonds)
and the time step is set to 0.5 fs.
I was wondering if the CouplingStrength [cm^-1] = 3000 in thermostat is a
good choice here.
Thanks in advance,
Simin
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