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An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package

By Shitanshu Bajpai and others at
LogoIndian Institute of Technology Kanpur
Collective variable (CV)-based enhanced sampling tech- niques are widely used today for accelerating barrier- crossing events in molecular simulations. A class of these methods, which includes Temperature Accelerated Molecu- lar Dynamics (TAMD)/driven-Adiabatic Free Energy Dy- namics (d-AFED), Unified Free Energy Dynamics (UFED), and Temperature Accelerated Sliced Sampling (TASS), use a... Show more
March 30, 2023
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