Langevin thermostat

[Snapex2409]

Description

• Added a Langevin Thermostat which follows the Langevin equations of motion.

• This required adding a new integrator as well as a dummy thermostat to disable the default velocity scaling.

• The Integrator handles the actual thermostating of the system.

• The dummy thermostat can measure the temperature in selected regions.

• added xml parsing and init for new integrator in simulation class

• added xml parsing and init for thermostat in simulation class

• added public getter for thermostat in simulation class

Resolved Issues

• This was needed for further AdResS functionality but could be useful to others

How Has This Been Tested?

• Base functionality was copied from leapfrog
• Assuming leapfrog works, only checked if new Integrator + Thermo can reach the specified target temperature in one simulation

[HomesGH]

This was part of your thesis, right? If possible, you could also add a permanent link to your thesis to the description of this PR, if your thesis is available e.g. via your university's library.