Molecular Dynamics implementation of BN2D or ‘Mercedes Benz’ water model
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Abstract
Two-dimensional ‘Mercedes Benz’ (MB) or BN2D water model (Naim, 1971) is implemented in Molecular Dynamics. It is known that the MB model can capture abnormal properties of real water (high heat capacity, minima of pressure and isothermal compressibility, negative thermal expansion coefficient) (Silverstein et al., 1998). In this work formulas for calculating the thermodynamic, structural and dynamic properties in microcanonical (NVE) and isothermal–isobaric (NPT) ensembles for the model from...
Title of program: BN2DMD
Catalogue Id: AEVJ_v1_0
Nature of problem
Molecular dynamics simulation of BN2D or 'Mercedes Benz' water model.
Versions of this program held in the CPC repository in Mendeley Data
AEVJ_v1_0; BN2DMD; 10.1016/j.cpc.2014.12.019
AEVJ_v1_0; BN2DMD; 10.1016/j.cpc.2014.12.019
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
创建时间：
2015-01-01
