Distributed Replica Sampling
Distributed Replica (DR) sampling is a generalized ensemble simulation algorithm wherein sampling occurs amongst a collection of ensembles that are distributed along a predetermined reaction coordinate. During DR, sampling is generated by multiple replicas that each undergo a random walk along this reaction coordinate, weakly coupled by the Distributed Replica potential energy function (DRPE). For a more complete description of DR sampling, see T. Rodinger, P.L. Howell, and R. Pomès, "Distributed Replica Sampling" J. Chem. Theory Comput., 2:725 (2006). Available on Github

For other software distributed by the Pomès lab, please contact us directly.

Recommended Tools