Abstract:A new open-source program package named Caracal covering simulations of molecular systems with ring polymer molecular dynamics (RPMD) is presented. It combines a powerful RPMD implementation including chemical reaction rate calculations and biased periodic and nonperiodic samplings with a collection of easy to set up potential energy surface (PES) methodologies, thus delivering an all-inclusive approach. Most implemented PESs are based on the QMDFF and EVB-QMDFF methods. Where the quantum mechanically derived … Show more
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