Rare events by constrained molecular dynamics

✍ Scribed by G. Ciccotti; M. Ferrario

• Book ID: 104303352
• Publisher: Elsevier Science
• Year: 2000
• Tongue: English
• Weight: 745 KB
• Volume: 89
• Category: Article
• ISSN: 0167-7322
• DOI: 10.1016/s0167-7322(00)90001-1

✦ Synopsis

We present a computationally efficient molecular dynamics method, based on holonomic constraints, devised to estimate the rate constants of rare activated events of short duration. We assume that the process is described by a reaction coordinate ~(r), a well-defined function in configuration space, and we constrain the system at the "bottleneck" region by prescribing the value of ~(r). MD trajectories sample phase space according to a biased configurational distribution and averages can be taken from such a new Blue Moon ensemble, with suitable reweighting, to study rare events.