Molecular dynamics simulations at constant pressure and/or temperature
- H. C. Andersen
- Physics
- 15 February 1980
In the molecular dynamics simulation method for fluids, the equations of motion for a collection of particles in a fixed volume are solved numerically. The energy, volume, and number of particles are…
Molecular dynamics study of melting and freezing of small Lennard-Jones clusters
- J. Honeycutt, H. C. Andersen
- Physics
- 10 September 1987
The properties of small clusters of Lennard-Jones atoms were studied by using molecular dynamics simulations. Clusters containing from 13 to 147 atoms were found to undergo a transition, analogous to…
Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations
- H. C. Andersen
- Physics
- 1 October 1983
Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids
- J. Weeks, D. Chandler, H. C. Andersen
- Chemistry, Physics
- 15 June 1971
The different roles the attractive and repulsive forces play in forming the equilibrium structure of a Lennard‐Jones liquid are discussed. It is found that the effects of these forces are most easily…
A computer simulation method for the calculation of equilibrium constants for the formation of physi
- W. C. Swope, H. C. Andersen, P. H. Berens, K. R. Wilson
- Physics
- 1 August 1981
An improved metal stamped and formed screw is disclosed. The subject screw is stamped and formed from continuous web of metal stock to form a plurality of screws joined by a carrier strip. The thus…
Kinetic Ising model of the glass transition
- G. Fredrickson, H. C. Andersen
- Physics
- 24 September 1984
Developpement d'une theorie des graphes pour des modeles d'Ising cinetiques a retournement de spins isoles. Application a une classe de modeles de spins presentant une dynamique fortement…
The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models.
- W. Noid, J. Chu, H. C. Andersen
- PhysicsJournal of Chemical Physics
- 28 June 2008
The present work develops a formal statistical mechanical framework for the MS-CG method and demonstrates that the variational principle underlying the method may, in principle, be employed to determine the many-body potential of mean force (PMF) that governs the equilibrium distribution of positions of the CG sites for theMS-CG models.
Optimized Cluster Expansions for Classical Fluids. II. Theory of Molecular Liquids
- D. Chandler, H. C. Andersen
- Chemistry, Physics
- 1 September 1972
The optimized cluster expansion methods developed in the first article of this series (I) are generalized to apply to molecular fluids. These methods make use of summations of ring and chain cluster…
Relationship between the Hard-Sphere Fluid and Fluids with Realistic Repulsive Forces
- H. C. Andersen, J. Weeks, D. Chandler
- Mathematics
- 1 October 1971
We consider the equilibrium statistical mechanics of classical fluids in which the potential energy is decomposable into repulsive pair interactions. A generalized cluster expansion is derived…
Facilitated kinetic Ising models and the glass transition
- G. Fredrickson, H. C. Andersen
- Materials Science
- 1 December 1985
The class of ‘‘facilitated’’ kinetic Ising models introduced in a recent letter is investigated in greater detail. An interpretation of the models in terms of relaxation processes in dense fluids is…
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