Metadata-Version: 2.1
Name: mdpertool
Version: 0.0.1.dev3
Summary: A Software Tool for Investigation of Allosteric Communication within Protein Structures via Energy Dissipation in Molecular Dynamics Simulations 
Home-page: https://github.com/bio-otto/MDPerTool_GUI
Author: Halil I. Ozdemir
Author-email: halil.ibrahim.oozdemir@gmail.com
License: MIT
Classifier: License :: OSI Approved :: MIT License
Classifier: License :: OSI Approved :: Academic Free License (AFL)
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Natural Language :: English
Classifier: Programming Language :: Python
Classifier: Topic :: Scientific/Engineering :: Visualization
Classifier: Topic :: Software Development :: User Interfaces
Classifier: Topic :: Scientific/Engineering :: Chemistry
License-File: LICENSE.md
Provides-Extra: conda
Requires-Dist: mdtraj ; extra == 'conda'
Requires-Dist: openmm ; extra == 'conda'
Requires-Dist: pymol-open-source ; extra == 'conda'
Requires-Dist: pyside2 ; extra == 'conda'
Requires-Dist: mdanalysis ; extra == 'conda'
Requires-Dist: pyqtgraph ; extra == 'conda'
Requires-Dist: parmed ; extra == 'conda'

The Program applying Energy Dissipation Concept using powerfull OpenMM Molecular Dynamic 
Toolkit, which also supports the Cuda platform. Each residual energy calculation required for the concept can be 
calculated using OpenMMs flexible and useful infrastructure.In addition, you can use the package only for energy 
decomposition. For this, it will be sufficient to specify a XTC or a DCD file in the script. 
