Abstract
Metadynamics (MTD) is a powerful enhanced sampling method for systems with rugged energy landscapes. It constructs a bias potential in a collective variable (CV) space to overcome barriers between metastable states. In the bias-exchange MTD (BE-MTD), multiple replicas approximate the CV space by exchanging bias potentials (replica conditions). A replica state exchange metadynamics (RSE-MTD) is proposed, using a more sophisticated replica-exchange scheme to improve the convergence of free energy for a given simulation time. Published in Journal of Computational Chemistry 2015, 36, 1446–1455
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
