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- W2808601246 endingPage "3365" @default.
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- W2808601246 abstract "In this work, we present a simple mathematical expression for a continuous version of the square-well (SW) discontinuous potential of variable range (). This expression can be useful in theoretical statistical mechanics methods and specially in conventional molecular dynamics (MD) simulations. To illustrate the latter point, the continuous version of some SW potentials of variable range were selected and studied with continuous MD. SW single state thermodynamic and structural properties (vapour, liquid and solid), vapour–liquid phase diagrams and surface tensions accurately reproduce available simulation data obtained by Monte Carlo and discontinuous MD simulation methods. This expression can be easily implemented in popular simulation packages (GROMACS, NAMD, CHARMM, DLPOLY, EXPResSo, HOOMD, TINKER, ls1 mardyn, etc.) that can be useful to study more complex systems. Besides we also present a continuous version for the square-shoulder potential." @default.
- W2808601246 created "2018-06-21" @default.
- W2808601246 creator A5060903115 @default.
- W2808601246 creator A5088034473 @default.
- W2808601246 creator A5090334549 @default.
- W2808601246 date "2018-06-14" @default.
- W2808601246 modified "2023-10-04" @default.
- W2808601246 title "Continuous version of a square-well potential of variable range and its application in molecular dynamics simulations" @default.
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- W2808601246 doi "https://doi.org/10.1080/00268976.2018.1481232" @default.
- W2808601246 hasPublicationYear "2018" @default.
- W2808601246 type Work @default.