Enhanced sampling of rare events
We present a method to enhance sampling of a given reaction coordinate by projecting part of the random thermal noise along a preferential direction. The approach is promising to study rough energy landscapes and highly activated barriers that can be overcome by increasing the attempt frequency. Furthermore it allows us to rescale a given reaction coordinate without biasing the configurational properties of the system. A major advantage of the method is its simplicity in the analytical derivation and numerical implementation.
Melchionna
S
Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1 EW, United Kingdom.