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[ 源代码: jgromacs  ]

软件包:libjgromacs-java(1.0-1)

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library for molecular dynamics trajectory analysis

JGromacs is a Java library designed to facilitate the development of cross-platform analysis applications for Molecular Dynamics (MD) simulations. The package contains parsers for file formats applied by GROMACS (GROningen MAchine for Chemical Simulations), one of the most widely used MD simulation packages.

JGromacs provides a multilevel object-oriented representation of simulation data to integrate and interconvert sequence, structure and dynamics information. In addititon, a basic analysis toolkit is included in the package. The programmer is also provided with simple tools (e.g. XML-based configuration) to create applications with a user interface resembling the command-line UI of Gromacs applications.

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