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Hybrid approaches to molecular simulation

✍ Scribed by Bosco K Ho; David Perahia; Ashley M Buckle

Book ID
113883479
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
437 KB
Volume
22
Category
Article
ISSN
0959-440X

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πŸ“œ SIMILAR VOLUMES

Hybrid molecular dynamics: an approach t
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A new molecular dynamics technique is described which addresses the special problems intrinsic to low density simulations, particularly fluids in the gas phase. This technique incorporates aspects of both the conventional hard spheres and continuous potential molecular dynamics algorithms. The diffi

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The molecular modeling toolkit: A new approach to molecular simulations
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The Molecular Modeling Toolkit is a library that implements common molecular simulation techniques, with an emphasis on biomolecular simulations. It uses modern software engineering techniques (object-oriented design, a high-level language) to overcome limitations associated with the large monolithi

Cuii in Liquid Ammonia: An Approach by H
Cuii in Liquid Ammonia: An Approach by Hybrid Quantum-Mechanical/Molecular-Mechanical Molecular Dynamics Simulation
✍ Christian F. Schwenk; Bernd M. Rode πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 170 KB

## Abstract To investigate the solvation structure of the Cu^ii^ ion in liquid ammonia, ab initio quantum‐mechanical/molecular‐mechanical (QM/MM) molecular dynamics (MD) simulations were carried out at Hartree Fock (HF) and hybrid density functional theory (B3 LYP) levels. A sixfold‐coordinated spe