Article ID Journal Published Year Pages File Type
5384784 Chemical Physics Letters 2011 5 Pages PDF
Abstract
► Combined McMD with MetaD method was applied to the free energy calculations of a proline dipeptide. ► MetaD was performed and a coarse biasing potential was obtained. ► Using the biasing potential, McMD realized an enhanced sampling for all degrees-of-freedom. ► An accurate free energy landscape is obtained after reweighting.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Multicanonical molecular dynamics simulations combined with Metadynamics for the free energy landscape of a biomolecular system with high energy barriers
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