CDTK.Dynamics.Thermostat module

class CDTK.Dynamics.Thermostat.Thermostat(**opts)

Bases: object

This class describes different thermostats that can be attached to Trajectories. Currently implemented: massive-andersen: Resample all momenta every DT timesteps

apply(v, t_old, t, n, nb=None)

This function applies the thermostat to a given set of at a given time interval (current time and last time it was applied).

Input: v — current velocities t_old — previous time in au t — current time in au n — step in the velocity verlet cycle nb — number of beads per DOF

Output: new velocities.

init_input_options(iopts)

This functions sets input options.

Input: iopts — Input options as a dictonary, where the key defines the variable

and the value is a list with the value of the variable as first entry.