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Molecular dynamics

Known as: Dynamics, MD, Atomistics 
Molecular dynamics (MD) is a computer simulation method for studying the physical movements of atoms and molecules, and is thus a type of N-body… Expand
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Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
Review
2019
Review
2019
The global demand for data storage and processing has increased exponentially in recent decades. To respond to this demand… Expand
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Highly Cited
1999
Highly Cited
1999
Abstract We have developed a formulation for molecular dynamics algorithm for the replica-exchange method. The effectiveness of… Expand
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Highly Cited
1996
Highly Cited
1996
From the Publisher: This book describes the extremely powerful technique of molecular dynamics simulation, which involves… Expand
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Highly Cited
1995
Highly Cited
1995
Abstract A parallel message-passing implementation of a molecular dynamics (MD) program that is useful for bio(macro)molecules in… Expand
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Highly Cited
1994
Highly Cited
1994
Modularly invariant equations of motion are derived that generate the isothermal–isobaric ensemble as their phase space averages… Expand
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Highly Cited
1993
Highly Cited
1993
Abstract Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed… Expand
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Highly Cited
1992
Highly Cited
1992
The Trotter factorization of the Liouville propagator is used to generate new reversible molecular dynamics integrators. This… Expand
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Highly Cited
1991
Highly Cited
1991
We report here an approach for predicting charge distributions in molecules for use in molecular dynamics simulations. The input… Expand
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Highly Cited
1984
Highly Cited
1984
Three recently proposed constant temperature molecular dynamics methods by: (i) Nose (Mol. Phys., to be published); (ii) Hoover… Expand
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Highly Cited
1977
Highly Cited
1977
A numerical algorithm integrating the 3N Cartesian equations of motion of a system of N points subject to holonomic constraints… Expand
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