(BOAP algorithm: BJ Leimkuhler and C Matthews Appl. Math. Res. eXpress 2013, 34–56 (2013); J. Chem. Phys. 138, 174102 (2013))
where:
- is the friction force. It simulates the effect of the bath (solvent) on the system.
- is the random force, which is represented by the derivate of a Wiener process
- governs the strenght of the random force (it is related to the friction coefficient via the fluctuation-dissipation theorem)
With solution: