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Molecular Simulation – A Primer
1997Quantum chemistry allows us to calculate molecular properties with arbitrary accuracy: potential surface, geometry, moments, spectra, etc. However, there are properties which do not depend on a single molecule alone but can only be defined for an ensemble of many molecules: melting point, diffusion coefficient, density, for example.
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Understanding molecular simulation: from algorithms to applications
, 1996Daan Frenkel, B. Smit
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GROMACS 3.0: a package for molecular simulation and trajectory analysis
, 2001E. Lindahl, B. Hess, D. van der Spoel
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Computing in Science & Engineering, 1999
The article presents a discussion on molecular dynamics (MD) simulation. MD requires a description of the molecules and the forces that act between them; a well known example is the Lennard-Jones potential, in which spherical particles repel one another at close range but otherwise attract.
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The article presents a discussion on molecular dynamics (MD) simulation. MD requires a description of the molecules and the forces that act between them; a well known example is the Lennard-Jones potential, in which spherical particles repel one another at close range but otherwise attract.
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Molecular simulation: applications
Molecular Theory of Electric Double Layers, 2021D. Petsev, F. van Swol, Laura J D Frink
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2017
The preceding chapters have provided an introduction into the theoretical background of molecular simulations given by the statistical thermodynamics, and into the general principles of the Monte Carlo and molecular dynamics simulation techniques.
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The preceding chapters have provided an introduction into the theoretical background of molecular simulations given by the statistical thermodynamics, and into the general principles of the Monte Carlo and molecular dynamics simulation techniques.
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P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation.
Journal of Chemical Theory and Computation, 2008B. Hess
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Accelerating quantum molecular simulations
Nature Computational Science, 2022openaire +2 more sources