The Journal of chemical physics
Simultaneous sampling of multiple transition channels using adaptive paths of collective variables.
Alberto Pérez de Alba Ortíz, Bernd Ensing
Published: 202510.1063/5.0288060
Abstract
We present a molecular simulation method to simultaneously find multiple transition pathways and their associated free-energy profiles. The scheme extends path-metadynamics (PMD) [G. Díaz Leines and B. Ensing, Phys. Rev. Lett. 109, 020601 (2012)] and…
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