Abstract.
An early rejection scheme for trial moves in adiabatic nuclear and electronic sampling Monte Carlo simulation (ANES-MC) of polarizable intermolecular potential models is presented. The proposed algorithm is based on Swendsen–Wang filter functions for prediction of success or failure of trial moves in Monte Carlo simulations. The goal was to reduce the amount of calculations involved in ANES-MC electronic moves, by foreseeing the success of an attempt before making those moves. The new method was employed in Gibbs ensemble Monte Carlo (GEMC) simulations of the polarizable simple point charge-fluctuating charge (SPC-FQ) model of water. The overall improvement in GEMC depends on the number of swap attempts (transfer molecules between phases) in one Monte Carlo cycle. The proposed method allows this number to increase, enhancing the chemical potential equalization. For a system with 300 SPC-FQ water molecules, for example, the fractions of early rejected transfers were about 0.9998 and 0.9994 at 373 and 423 K, respectively. This means that the transfer moves consume only a very small part of the overall computing effort, making GEMC almost equivalent to a simulation in the canonical ensemble.
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Rick SW, Stuart SJ (2002) Rev Comp Ch 18:89
McQuarrie DA (1973) Statistical mechanics. HarperCollins
Medeiros M, Costas ME (1997) J Chem Phys 107:2012
Saint-Martin H, Medina-Llanos C, Ortega-Blake I (1990) J Chem Phys 93:6448
Medeiros M (1997) DSc Dissertation Thesis, Universidad Nacional Autónoma de México
Předota M, Cummings PT, Chialvo AA (2001) Mol Phys 99:349
Car R, Parrinello M (1985) Phys Rev Lett 55:2471
Chen B, Siepmann JI (1999) Theor Chem Acc 103:87
Chen B, Potoff JJ, Siepmann JI (2000) J Phys Chem B 104:2378
Martin MG, Chen B, Siepmann JI (1998) J Chem Phys 108:3383
Chen B, Xing J, Siepmann JI (2000) J Phys Chem B 104:2391
Frenkel D, Smit B (1996) Understanding molecular simulation. Academic Press, San Diego
Shelley JC, Patey GN (1995) J Chem Phys 102:7656
Rick SW, Stuart SJ, Berne BJ (1994) J Chem Phys 101:6141
Allen MP, Tildesley DJ (1987) Computer simulation of liquids. Oxford University Press, Oxford
Metropolis N, Ulam S (1949) J Am Stat Ass 44:335
Harismiadis VI, Vorholz J, Panagiotopoulos AZ (1996) J Chem Phys 105:8469
Stapleton MR, Panagiotopoulos AZ (1995) J Chem Phys 102:7656
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Medeiros, M. Monte Carlo simulation of polarizable systems: Early rejection scheme for improving the performance of adiabatic nuclear and electronic sampling Monte Carlo simulations. Theor Chem Acc 113, 178–182 (2005). https://doi.org/10.1007/s00214-004-0622-z
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DOI: https://doi.org/10.1007/s00214-004-0622-z