title: Velocity scaling for optimizing replica exchange molecular dynamics.
abstract: We discuss the use of velocity rescaling for generating rejection-free exchange moves in replica exchange molecular dynamics. We test the efficiency of this approach for a common test case, the trp-cage protein. Advantages and limitations of the approach are discussed and possible extensions outlined.
authors.affiliation: Department of Physics, Michigan Technological, University, Houghton, Michigan 49931, USA. mkouza@mtu.edu
authors.forename: Maksim
authors.initials: M
authors.lastname: Kouza
authors.forename: Ulrich H E
authors.initials: UH
authors.lastname: Hansmann
mesh_terms: D000465:Algorithms; D056004:Molecular Dynamics Simulation; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D011506:Proteins; D012997:Solvents