Results 331 to 340 of about 8,584,903 (389)

Molecular Dynamics Simulations

2008
Molecular simulation is a very powerful toolbox in modern molecular modeling, and enables us to follow and understand structure and dynamics with extreme detail--literally on scales where motion of individual atoms can be tracked. This chapter focuses on the two most commonly used methods, namely, energy minimization and molecular dynamics, that ...
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Ab Initio Molecular Dynamics

Materials Science Forum, 1994
In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced.
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Non-Equilibrium Molecular Dynamics

2005
Statistical mechanics provides a well-established link between microscopic equilibrium states and thermodynamics. If one considers systems out of equilibrium, the link between microscopic dynamical properties and non-equilibrium macroscopic states is more difficult to establish [1,2].
Ciccotti, Giovanni, Kapral, Raymond, SERGI, ALESSANDRO   +2 more
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Dynamers: Dynamic Molecular and Supramolecular Polymers*

Australian Journal of Chemistry, 2005
Dynamers are defined as constitutional dynamic polymers, i.e. polymeric entities whose monomeric components are linked through reversible connections and have therefore the capacity to modify their constitution by exchange and reshuffling of their components.
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VMD: visual molecular dynamics.

Journal of Molecular Graphics, 1996
W. Humphrey, A. Dalke, K. Schulten
semanticscholar   +1 more source

Effects of Thermostats/Barostats on Physical Properties of Liquids by Molecular Dynamics Simulations

Journal of Molecular Liquids, 2022
Qia Ke, X. Gong, Shouwei Liao, Chongxiong Duan, Libo Li   +4 more
semanticscholar   +1 more source

Molecular dynamics—VI

Tetrahedron, 1972
Ch. Brevard, J.P. Kintzinger, J.M. Lehn
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PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data.

Journal of Chemical Theory and Computation, 2013
D. Roe, T. Cheatham
semanticscholar   +1 more source

Ab initio molecular dynamics for liquid metals.

Physical Review B (Condensed Matter), 1995
G. Kresse, J. Hafner
semanticscholar   +1 more source

Polymorphic transitions in single crystals: A new molecular dynamics method

, 1981
M. Parrinello, A. Rahman
semanticscholar   +1 more source