Chapter 4 Accelerated Molecular Dynamics Methods: Introduction and Recent Developments Export

@inbook{citeulike:5898956, abstract = {Because of its unrivaled predictive power, the molecular dynamics (MD) method is widely used in theoretical chemistry, physics, biology, materials science, and engineering. However, due to computational cost, MD simulations can only be used to directly simulate dynamical processes over limited timescales (e.g., nanoseconds or at most a few microseconds), even though the simulation of nonequilibrium processes can often require significantly longer timescales, especially when they involve thermal activation. In this paper, we present an introduction to accelerated molecular dynamics, a class of methods aimed at extending the timescale range of molecular dynamics, sometimes up to seconds or more. The theoretical foundations underpinning the different methods (parallel replica dynamics, hyperdynamics, and temperature-accelerated dynamics) are first discussed. We then discuss some applications and recent advances, including super-state parallel replica dynamics, self-learning hyperdynamics, and spatially parallel temperature-accelerated dynamics.}, author = {Perez, Danny and Uberuaga, Blas P. and Shim, Yunsic and Amar, Jacques G. and Voter, Arthur F.}, booktitle = {Annual Reports in Computational Chemistry Volume 5}, citeulike-article-id = {5898956}, citeulike-linkout-0 = {http://dx.doi.org/10.1016/S1574-1400(09)00504-0}, citeulike-linkout-1 = {http://linkinghub.elsevier.com/retrieve/pii/S1574140009005040}, doi = {10.1016/S1574-1400(09)00504-0}, issn = {15741400}, keywords = {figata}, pages = {79--98}, posted-at = {2009-10-06 15:27:37}, priority = {2}, series = {Annual Reports in Computational Chemistry}, title = {Chapter 4 Accelerated Molecular Dynamics Methods: Introduction and Recent Developments}, url = {http://dx.doi.org/10.1016/S1574-1400(09)00504-0}, volume = {5}, year = {2009} }

TY - CHAP ID - citeulike:5898956 L3 - citeulike-article-id:5898956 N2 - Because of its unrivaled predictive power, the molecular dynamics (MD) method is widely used in theoretical chemistry, physics, biology, materials science, and engineering. However, due to computational cost, MD simulations can only be used to directly simulate dynamical processes over limited timescales (e.g., nanoseconds or at most a few microseconds), even though the simulation of nonequilibrium processes can often require significantly longer timescales, especially when they involve thermal activation. In this paper, we present an introduction to accelerated molecular dynamics, a class of methods aimed at extending the timescale range of molecular dynamics, sometimes up to seconds or more. The theoretical foundations underpinning the different methods (parallel replica dynamics, hyperdynamics, and temperature-accelerated dynamics) are first discussed. We then discuss some applications and recent advances, including super-state parallel replica dynamics, self-learning hyperdynamics, and spatially parallel temperature-accelerated dynamics. SE - Annual Reports in Computational Chemistry SN - 15741400 EP - 98 TI - Chapter 4 Accelerated Molecular Dynamics Methods: Introduction and Recent Developments VL - 5 T2 - Annual Reports in Computational Chemistry Volume 5 SP - 79 KW - figata AU - Perez, Danny AU - Uberuaga, Blas AU - Shim, Yunsic AU - Amar, Jacques AU - Voter, Arthur PY - 2009/// UR - http://dx.doi.org/10.1016/S1574-1400(09)00504-0 ER -