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Original Articles

Molecular Dynamics Simulations With First Order Coupling to a Bath of Constant Chemical Potential

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Pages 21-34 | Received 01 Jul 1994, Accepted 01 Jul 1994, Published online: 23 Sep 2006

References

  • Sloth , P. and Sörensen , T. S. 1992 . Hard, charged spheres in spherical pores, Grand canonical ensemble Monte Carlo calculations . J. Chem. Phys. , 96 : 548
  • Mezei , M. 1987 . Grand-canonical ensemble Monte Carlo study of dense liquid Lennard-Jones, soft spheres and water . Mol. Phys. , 61 : 565
  • Papadopoulou , A. , Becker , E. D. , Lupkowski , M. and van Swol , F. 1993 . Molecular dynamics and Monte Carlo simulations in the grand canonical ensemble: Local versus global control . J. Chem. Phys. , 98 : 4897
  • Rowley , L. A. , Nicholson , D. and Parsonage , N. G. 1975 . Monte Carlo grand canonical ensemble calculation in a gas-liquid transition region for 12–6 argon . J. comput. Phys. , 17 : 401
  • Lupkowski , M. and van Swol , F. 1991 . Ultrathin films under shear . J. Chem. Phys. , 95 : 1995
  • Cagin , T. and Pettitt , B. M. 1991 . Molecular dynamics with a variable number of molecules . Mol. Phys. , 72 : 169
  • Allen , M. P. and Tildesley , D. J. 1987 . The Computer Simulations of Liquids , Oxford : Oxford Science Publications .
  • Berendsen , H. J. C. , Postma , J. P. M. , van Gunsteren , W. F. , DiNola , A. and Haak , J. R. 1984 . Molecular dynamics with coupling to an external bath . J. Chem. Phys. , 81 : 3684
  • Singh , U. C. , Weiner , P. , Caldwell , J. and Kollman , P. 1986 . AMBER 3.0 , San Francisco : University of California .
  • Brooks , B. R. , Bruccoleri , R. E. , Olafson , B. D. , States , D. J. , Swaminathan , S. and Karplus , M. 1993 . CHARMM: A Program for Macromolecular Energy Minimization, and Dynamics Calculations . J. comput. Chem. , 2 : 187
  • van Gunsteren , W. F. and Berendsen , H. J. C. 1987 . GROningen Molecular Simulation Package and manual, (GROMOS) , Biomos : University of Groningen .
  • Lemak , A. S. and Balabaev , N. K. 1994 . “ Note on Berendsen Thermostat ” . In Mol. Sim. in press
  • Heiner , A. P. 1992 . Predictive Aspects of Molecular Dynamics Simulations for Proteins , Groningen, , The Netherlands : University of Groningen, Dept. of Chemistry . PhD thesis, Nijenborgh 4
  • Huang , K. 1987 . Statistical Mechanics , New York : John Wiley &s Sons .
  • Hill , T. L. 1956 . Statistical Mechanics , New York : McGraw-Hill .
  • Lebowitz , J. L. , Percus , J. K. and Verlet , L. 1967 . Ensemble Dependence of Fluctuations with Application to Machine Computations . Phys. Rev. , 153 : 250
  • Goldstein , H. 1980 . Classical Mechanics , Reading : Addison-Wesley .
  • Widom , B. 1963 . Some topics in the theory of fluids . J. Chem. Phys. , 39 : 2808
  • Romano , S. and Singer , K. 1979 . Calculation of the entropy of liquid chlorine and bromine by computer simulation . Mol. Phys. , 37 : 1765
  • van Gunsteren , W. F. and Berendsen , H. J. C. 1991 . Exercise: molecular dynamics of simple systems , Zürich : ETH-Zürich .
  • Nicolas , J. J. , Gubbins , K. E. , Streett , W. B. and Tildesley , D. J. 1979 . Equation of state for the Lennard-Jones fluid . Mol. Phys. , 37 : 1429

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