The Msys libraryΒΆ

Msys is a library for inspecting and manipulating chemical structures of the sort used in molecular simulations. Its main features include:

  • A hierarchical organization of structure information, as opposed to the flat tables typically used in molecular file formats;

  • A powerful VMD-like atom selection language;

  • Representation of molecular forcefields which supports sharing of parameters by many groups of terms;

  • Conversion to and from many chemical file formats, with forcefield and chemical information preserved where possible;

  • Command line tools for scripting common tasks;

  • C++ and Python interfaces.

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