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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