fix thermodynamic output vector

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1

Hi everyone,

My question concerns the vector output from a fix nvt/npt/nph command. I was wondering what are the units for the "velocity" components of the dimensionless numbers such as "thermostat","barostat" and "barostat thermostat".
For example, if I see a barostat velocity of say, 10, in my thermodynamic output, is that

(a) per time "unit"- which in my case is a picosecond
OR
(b) per thermodynamic output interval- which in my case is 100 timesteps
OR
(c)per timestep- which in my case is a femtosecond

Thanks
Shree

2

Aidan can likely answer this. I imagine it is per time unit,
not per timestep. We should document this on the fix nvt/npt
doc page.

Steve

3

Good question. The Nose-Hoover displacements are unitless and the
velocities are in 1/time units, in your case, 1/ps. I updated the doc page
accordingly.

Aidan