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Title: Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics–Monte Carlo propagator

Authors:
ORCiD logo [1] ; ORCiD logo [2] ;  [3] ;  [4]
  1. Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA
  2. Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439-8643, USA
  3. Laboratoire International Associé Centre National de la Recherche Scientifique and University of Illinois at Urbana-Champaign, UMR 7565, Université de Lorraine, BP 70239, 54506 Vandævre-lès-Nancy, France, Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA and Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA
  4. Department of Biochemistry and Molecular Biology, University of Chicago, Chicago, Illinois 60637-1454, USA, Center for Nanoscale Materials, Argonne National Laboratory, Argonne, Illinois 60439-8643, USA
Publication Date:
Grant/Contract Number:
AC02-06CH11357
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 148 Journal Issue: 1; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1415336

Suh, Donghyuk, Radak, Brian K., Chipot, Christophe, and Roux, Benoît. Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics–Monte Carlo propagator. United States: N. p., Web. doi:10.1063/1.5004154.
Suh, Donghyuk, Radak, Brian K., Chipot, Christophe, & Roux, Benoît. Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics–Monte Carlo propagator. United States. doi:10.1063/1.5004154.
Suh, Donghyuk, Radak, Brian K., Chipot, Christophe, and Roux, Benoît. 2018. "Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics–Monte Carlo propagator". United States. doi:10.1063/1.5004154.
@article{osti_1415336,
title = {Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics–Monte Carlo propagator},
author = {Suh, Donghyuk and Radak, Brian K. and Chipot, Christophe and Roux, Benoît},
abstractNote = {},
doi = {10.1063/1.5004154},
journal = {Journal of Chemical Physics},
number = 1,
volume = 148,
place = {United States},
year = {2018},
month = {1}
}

Works referenced in this record:

Scalable molecular dynamics with NAMD
journal, January 2005
  • Phillips, James C.; Braun, Rosemary; Wang, Wei
  • Journal of Computational Chemistry, Vol. 26, Issue 16, p. 1781-1802
  • DOI: 10.1002/jcc.20289

Self-guided Langevin dynamics simulation method
journal, November 2003