Accelerated entropy estimates with accelerated dynamics.
Accelerated dynamics is applied to entropy calculations on a set of toy and molecular systems and is found to enhance the rate of convergence.
Minh
David D L
DD
Howard Hughes Medical Institute, Center for Theoretical Biological Physics, Department of Chemistry and Biochemistry, University of California at San Diego, La Jolla, California 92093, USA. dminh@mccammon.ucsd.edu
Hamelberg
Donald
D
McCammon
J Andrew
JA
D000465:Algorithms; D020816:Amino Acid Motifs; D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D019277:Entropy; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D010455:Peptides / Q000737:chemistry; D011487:Protein Conformation; D012984:Software; D012997:Solvents / Q000737:chemistry; D013696:Temperature; D013997:Time Factors
D010455:Peptides; D012997:Solvents