[DFTB-Plus-User] molecular dynamics with Andersen thermostat

[Hongsheng Liu]

Dear DFTB+ users,
  I am performing some molecular dynamics calculations with DFTB+ 18.1. I
want to use Andersen thermostat but I have no idea about how to choose the
'ReselectProbability' and 'ReselectIndividually'. Do the two parameters
influence a lot the results? Is there any suggested value for them? My
input for this part is listed below:
Driver = VelocityVerlet {
 MovedAtoms = 1:-1
 TimeStep [fs] = 1.0
 MDRestartFrequency = 10
 Thermostat = Andersen{
 ReselectProbability = 0.3
 ReselectIndividually = No
 Temperature [Kelvin] = TemperatureProfile {
    constant 1 332.8
    exponential 170 500.0
    constant 3500 500.0
    linear 500 450
    constant 2000 450
    linear 500 400
    constant 2000 400
    linear 500 350
    constant 2000 350
    linear 500 300
  }
 }
  Is this input OK? Thank you.

All the best,
Hongsheng Liu
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