title: New perspectives on multiple-copy, mean-field molecular dynamics methods.
abstract: Mean-field molecular dynamics (MD) techniques are designed to improve phase-space sampling in MD simulations. Reviewed here are theoretical and practical contributions from our group, and the ideas our contributions are based upon, beginning with the original time-dependent Hartree technique, locally enhanced sampling (LES), and a new, purely classical derivation of multiple-copy, mean-field equations of motion. This view is used to provide new insights into approximations inherent in LES, as well as the basis for a recently proposed method, ensembles eXtracted from atomic coordinate transformations (the EXACT approximation).
authors.affiliation: Department of Chemistry and Biochemistry, University of Oklahoma, 620 Parrington Oval, Room 208, Norman, OK 73019, USA.
authors.forename: Christopher Adam
authors.initials: CA
authors.lastname: Hixson
authors.forename: Jermont
authors.initials: J
authors.lastname: Chen
authors.forename: Zunnan
authors.initials: Z
authors.lastname: Huang
authors.forename: Ralph A
authors.initials: RA
authors.lastname: Wheeler
mesh_terms: D000465:Algorithms; D019295:Computational Biology; D003198:Computer Simulation; D003627:Data Interpretation, Statistical; D008550:Melatonin / Q000737:chemistry; D008958:Models, Molecular; D013696:Temperature; D013997:Time Factors
chemical_list: D008550:Melatonin