DOI: 10.1021/acs.jctc.6c01159 ISSN: 1549-9618
An Always-Accepting Algorithm for Transition Path Sampling
Magdalena Häupl, Sebastian Falkner, Peter G. Bolhuis, Christoph Dellago, Alessandro CorettiAbstract
We present a one-way shooting algorithm for transition path sampling that accepts every proposed trajectory while sampling the correct transition path ensemble for systems with overdamped stochastic dynamics. The method combines an always reactive path generation scheme with a reweighting procedure that corrects the bias introduced by unit acceptance, improving efficiency by avoiding rejected trajectories. We show its performance on CO2 hydrate formation, where the enhanced efficiency enables the sampling of crystalline channels under conditions inaccessible to conventional algorithms.