Modified single sweep method for reconstructing free-energy landscapes
نویسندگان
چکیده
منابع مشابه
Single-sweep methods for free energy calculations.
A simple, efficient, and accurate method is proposed to map multidimensional free energy landscapes. The method combines the temperature-accelerated molecular dynamics (TAMD) proposed in [L. Maragliano and E. Vanden-Eijnden, Chem. Phys. Lett. 426, 168 (2006)] with a variational reconstruction method using radial-basis functions for the representation of the free energy. TAMD is used to rapidly ...
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ژورنال
عنوان ژورنال: Molecular Simulation
سال: 2009
ISSN: 0892-7022,1029-0435
DOI: 10.1080/08927020903051598