Efficiency of Parallel CBMC Simulations

References

• Siepmann , J. I. and Frenkel , D. 1992 . Configurational-bias Monte Carlo: A new sampling scheme for flexible chains . Mol. Phys. , 75 : 59 – 70 .
   Web of Science ®Google Scholar
• Frenkel , D. , Mooij , G. C. A. M. and Smit , B. 1992 . Novel scheme to study structural and thermal properties of continuously deformable molecules . J. Phys. Condens. Matter , 4 : 3053 – 3076 .
   Web of Science ®Google Scholar
• de Pablo , J. J. , Laso , M. and Suter , U. W. 1992 . Estimation of the chemical potential of chain molecules by simulation . J. Chem. Phys. , 96 : 6157 – 6162 .
   Web of Science ®Google Scholar
• Frenkel , D. and Smit , B. 1996 . Understanding Molecular Simulations: from Algorithms to Applications , San Diego : Academic Press .
   Google Scholar
• Smit , B. , Karaborni , S. and Siepmann , J. I. 1995 . Computer simulations of vapour-liquid phase equilibria of n-alkanes . J. Chem. Phys. , 102 : 2126 – 2140 . Erratum (1998). J. Chem. Phys., 109, 352
   Web of Science ®Google Scholar
• Siepmann , J. I. , Martin , M. G. , Mundy , C. J. and Klein , M. L. 1997 . Intermolecular potentials for branched alkanes and the vapour liquid equilibria of n-heptane, 2-methylhexane, and 3-ethylpentane . Mol. Phys. , 90 : 687 – 693 .
   Web of Science ®Google Scholar
• Zhuravlev , N. D. and Siepmann , J. I. 1997 . Exploration of the vapour-liquid phase equilibria and critical points of triacontane isomers . Fluid Phase Equilibria , 134 : 55 – 61 .
   Web of Science ®Google Scholar
• Cui , S. T. , Cummings , P. T. and Cochran , H. D. 1997 . Configurational Bias Gibbs ensemble simulation of Vapour-Liquid Equilibria of Linear and Short-Branched Alkanes . Fluid Phase Equilibria , 141 : 45 – 61 .
   Web of Science ®Google Scholar
• Martin , M. G. and Siepmann , J. I. 1998 . Transferable Potentials for Phase Equilibria (TraPPE): I. United-Atom Description of n-Alkanes . J. Phys. Chem. B , 102 : 2569 – 2577 .
   Web of Science ®Google Scholar
• Smit , B. and Maesen , T. L. M. 1995 . Commensurate freezing of alkanes in the channels of a zeolite . Nature , 374 : 42 – 44 .
   Web of Science ®Google Scholar
• Maginn , E. J. , Bell , A. T. and Theodorou , D. N. 1995 . Sorption thermodynamics, siting and conformation of long n-alkanes in silicalite as predicted by configurational-bias Monte Carlo integration . J. Phys. Chem. , 99 : 2057 – 2079 .
   Web of Science ®Google Scholar
• Bandyopadhyay , S. and Yashonath , S. 1997 . Conformational analysis of n-butane in zeolite NaCaA: temperature and concentration dependenc . J. Phys. Chem. B , 101 : 5675 – 5683 .
   Web of Science ®Google Scholar
• Vlugt , T. J. H. , Zhu , W. , Kapteijn , F. , Moulijn , J. A. , Smit , B. and Krishna , R. 1998 . Adsorption of linear and branched alkanes in the zeolite silicalite-1 . J. Am. Chem. Soc. , 120 : 5599 – 5600 .
   Web of Science ®Google Scholar
• Vlugt , T. J. H. , Krishna , R. and Smit , B. 1998 . Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and their Mixtures in Silicalite . J. Phys. Chem. B , 103 : 1102 – 1118 .
   Web of Science ®Google Scholar
• Deem , M. W. and Bader , J. S. 1996 . A configurational bias Monte Carlo method for linear and cyclic peptides . Mol. Phys. , 87 : 1245 – 1260 .
   Web of Science ®Google Scholar
• Vlugt , T. J. H. , Martin , M. G. , Smit , B. , Siepmann , J. I. and Krishna , R. 1998 . Improving the efficiency of the CBMC algorithm . Mol. Phys. , 94 : 727 – 733 .
   Web of Science ®Google Scholar
• Esselink , K. , Loyens , L. D. J. C. and Smit , B. 1995 . Parallel Monte Carlo simulations . Phys. Rev. E , 51 : 1560 – 1568 .
   PubMed Web of Science ®Google Scholar
• Consta , S. , Wilding , N. B. , Frenkel , D. and Alexandrowicz , Z. 1999 . Recoil growth: an efficient simulation method for multi-polymer systems . J. Chem. Phys , 110 : 3220 – 3228 .
   Web of Science ®Google Scholar
• Widom , B. 1963 . Some topics in the theory of fluids . J. Chem. Phys. , 39 : 2802 – 2812 .
   Web of Science ®Google Scholar
• Allen , M. P. and Tildesley , D. J. 1987 . Computer Simulation of Liquids , Oxford : Clarendon Press .
   Google Scholar
• Martin , M. G. and Siepmann , J. I. 1997 . Predicting Multicomponent Phase Equilibria and Free Energies of Transfer for Alkanes by Molecular Simulation . J. Am. Chem. Soc. , 119 : 8921 – 8924 .
   Web of Science ®Google Scholar
• Procacci , P. and Marchi , M. 1996 . Taming the Ewald sum in molecular dynamics simulations of solvated proteins via a multiple time step algorithm . J. Chem. Phys. , 104 : 3003 – 3012 .
   Web of Science ®Google Scholar
• Martyna , G. J. , Tuckerman , M. , Tobias , D. J. and Klein , M. L. 1996 . Explicit reversible integrators for extended systems dynamics . Mol. Phys. , 87 : 1117 – 1157 .
   Web of Science ®Google Scholar
• Forum, Message Passing Interface. MPI: A message-passing interface standard, http://www.mpi-forum.org
   Google Scholar
• Bernardo , D. N. , Ding , Y. , Krogh-Jespersen , K. and Levy , R. M. 1994 . An Anisotropic Polarizable Water Model: Incorporation of All-Atom Polarizabilities into Molecular Mechanics Force Fields . J. Phys. Chem. B , 98 : 4180 – 4187 .
   Web of Science ®Google Scholar