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Versatile Object-Oriented Toolkit for Coarse-Graining Applications
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DOI：10.1021/ct900369w.png)
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摘要
En 中文
Coarse-graining is a systematic way of reducing the number of degrees of freedom representing a system of interest. Several coarse-graining techniques have so far been developed, such as iterative Boltzmann inversion, force-matching, and inverse Monte Carlo. However, there is no unified framework that implements these methods and that allows their direct comparison. We present a versatile object-oriented toolkit for coarse-graining applications (VOTCA) that implements these techniques and that provides a flexible modular platform for the further development of coarse-graining techniques. All methods are illustrated and compared by coarse-graining the SPC/E water model, liquid methanol, liquid propane, and a single molecule of hexane.
Keyword:
BISPHENOL-A-POLYCARBONATE
MOLECULAR-DYNAMICS
SIMULATION
POTENTIALS
MODELS
WATER
SYSTEMS
期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
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