New perspectives on multiple-copy, mean-field molecular dynamics methods.
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).
Hixson
Christopher Adam
CA
Department of Chemistry and Biochemistry, University of Oklahoma, 620 Parrington Oval, Room 208, Norman, OK 73019, USA.
Chen
Jermont
J
Huang
Zunnan
Z
Wheeler
Ralph A
RA
D000465:Algorithms; D019295:Computational Biology; D003198:Computer Simulation; D003627:Data Interpretation, Statistical; D008550:Melatonin / Q000737:chemistry; D008958:Models, Molecular; D013696:Temperature; D013997:Time Factors
D008550:Melatonin