Slides

Langevin Dynamics
– MD methods generate detailed informa4on about all the
par4cles in the system and are therefore well suited for
calcula4ng collec4ve proper4es.
– if the interest is in the dynamics of a single molecule, the
surrounding molecules can be modelled by only including their
average interac4ons.
– Langevin equa4on of mo4on:
• normal intramolecular forces (F intra )
• the average interac4on is assumed to have a fric4on term (ζ) propor4onal to the
atomic velocity (term removes energy)
• a random component (F random ) that averages to zero (Gaussian distribu4on)
(associated with a temperature: adds energy)
– the Langevin equa4on of mo4on gives rise to stochas4c or
Brownian dynamics.