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FMO Interaction Energy Analyser

GUI for analyzing FMO interaction energies.

Requirements

  • python 2.7
  • Numpy 1.4
  • Open Babel 2.3.1 (or later) with python bindings
  • PyQt 4.4 or later

Other minor requirements

  • Logfiles must be obtained from GAMESS. No other program supported.

Use

The program supports the following modes of loading files into the UI.

  • 1 file

In this mode, absolute interaction energies between fragment pairs are shown loaded from a single file.

  • 2 files

In this mode, relative interaction energies between fragment pairs are shown loaded from two files. The printed results are FILE2 - FILE1

In the directory examples a zip-file is present with two log files to test out the application.

License

The MIT License (MIT)

Copyright (c) 2013 Casper Steinmann

Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

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GUI for analyzing FMO interaction energies.

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