Name: TopoMS
Owner: Lawrence Livermore National Laboratory
Description: Topological Analysis for Molecular Systems
Created: 2018-01-27 18:16:38.0
Updated: 2018-01-27 19:24:07.0
Pushed: 2018-02-20 17:10:26.0
Homepage: null
Size: 493
Language: C++
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TopoMS is a computational tool for detailed topological analysis of molecular and condensed matter systems, including the computation of atomic volumes and charges through the quantum theory of atoms in molecules (also known as Bader analysis), as well as the complete molecular graph. With roots in techniques from computational topology, and using a shared-memory parallel approach, TopoMS provides scalable, numerically robust, and topologically consistent analysis.
If you use TopoMS, please cite the following publication.
TopoMS can be used as a command-line tool (./topoms) or with a GUI
(./topoms-ui), where the latter also enables an interactive exploration of
the molecular graph. Installations instructions are provided separately in the
respective folders.
TopoMS requires a configuration file to provide several important parameters
for analysis. Both applications take a single command-line input – the
configuration file name. A detailed example of configuration file is
provided in the ./configs folder.
TopoMS is released under dual license.
./topoms, is released under BSD license by LLNL../msc, is released under BSD license by University of Utah../topoms-ui, is released under GPL by LLNL.Please see the respective directories on more details about corresponding licenses.