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We present a molecular simulation method to simultaneously find multipletransition pathways, and their associated free-energy profiles. The schemeextends path-metadynamics (PMD) [Phys. Rev. Lett. 109, 020601 (2012)] withmultiple paths and repulsive walkers (multiPMD). We illustrate multiPMD for twoC7eq-to-C7ax paths in Ace-Ala-Nme and six PPII-to-PPII paths in Ace-(Pro)4-Nme.We also show a scheme to render an interpretable "PathMap", showing the freeenergy ridges between paths, as well as the branching and merging of thetransition channels. MultiPMD is a flexible and promising method for systemswith competing or controversial pathways, which appear in many biomolecularsystems, including proteins and nucleic acids.

Simultaneous sampling of multiple transition channels using adaptive paths of collective variables