Rare events by constrained molecular dynamics

We present a computationally efficient molecular dynamics method, based on holonomic constraints, devised to estimate the rate constants of rare activ ated events of short duration. We assume that the process is described by a reaction coordinate xi (r), a well-defined function in configuration space , and we constrain the system at the "bottleneck" region by prescribing the value of xi (r) MD trajectories sample phase space according to a biased c onfigurational distribution and averages can be taken from such a new Blue Moon. ensemble, with suitable reweighting, to study rare events. (C) 2000 E lsevier Science B.V. All rights reserved.