Finite temperature free energy calculations in NWChem: Metadynamics and Umbrella Sampling-WHAM
نویسندگان
چکیده
منابع مشابه
Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics
Metadynamics (MTD) is a very powerful technique to sample high-dimensional free energy landscapes, and due to its self-guiding property, the method has been successful in studying complex reactions and conformational changes. MTD sampling is based on filling the free energy basins by biasing potentials and thus for cases with flat, broad, and unbound free energy wells, the computational time to...
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