Mass-stat: Difference between revisions
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A ''' | A '''mass-stat''' can be used to introduce or remove particles during a [[molecular dynamics]] calculation, which is particularly useful for simulations in the [[grand canonical ensemble]]. | ||
==USHER mass-stat== | ==USHER mass-stat== | ||
<ref>[http://dx.doi.org/10.1063/1.1579475 Rafael Delgado-Buscalioni and Peter V. Coveney "USHER: An algorithm for particle insertion in dense fluids", Journal of Chemical Physics '''119''' pp. 978-987 (2003)]</ref><ref>[http://dx.doi.org/10.1063/1.1835957 Gianni De Fabritiis, Rafael Delgado-Buscalioni and Peter V. Coveney "Energy controlled insertion of polar molecules in dense fluids", Journal of Chemical Physics '''121''' 12139 (2004)]</ref> | <ref>[http://dx.doi.org/10.1063/1.1579475 Rafael Delgado-Buscalioni and Peter V. Coveney "USHER: An algorithm for particle insertion in dense fluids", Journal of Chemical Physics '''119''' pp. 978-987 (2003)]</ref><ref>[http://dx.doi.org/10.1063/1.1835957 Gianni De Fabritiis, Rafael Delgado-Buscalioni and Peter V. Coveney "Energy controlled insertion of polar molecules in dense fluids", Journal of Chemical Physics '''121''' 12139 (2004)]</ref> | ||
Latest revision as of 15:30, 1 April 2014
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A mass-stat can be used to introduce or remove particles during a molecular dynamics calculation, which is particularly useful for simulations in the grand canonical ensemble.
USHER mass-stat[edit]
FADE mass-stat[edit]
See also[edit]
References[edit]
- ↑ Rafael Delgado-Buscalioni and Peter V. Coveney "USHER: An algorithm for particle insertion in dense fluids", Journal of Chemical Physics 119 pp. 978-987 (2003)
- ↑ Gianni De Fabritiis, Rafael Delgado-Buscalioni and Peter V. Coveney "Energy controlled insertion of polar molecules in dense fluids", Journal of Chemical Physics 121 12139 (2004)
- ↑ Matthew K. Borg, Duncan A. Lockerby and Jason M. Reese "The FADE mass-stat: A technique for inserting or deleting particles in molecular dynamics simulations", Journal of Chemical Physics 140 074110 (2014)