Constant pressure and temperature discrete-time Langevin molecular dynamics.

  title={Constant pressure and temperature discrete-time Langevin molecular dynamics.},
  author={Niels Gr{\o}nbech-Jensen and Oded Farago},
  journal={The Journal of chemical physics},
  volume={141 19},
We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are built on our previously developed stochastic thermostat, which has been shown to provide correct statistical configurational sampling for any time step that yields stable trajectories. Here, we extend the method and develop a set of discrete-time equations of motion for both particle dynamics and… 

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