https://github.com/whitead/binding

Gromacs free energy of binding code
https://github.com/whitead/binding

Last synced: about 1 month ago
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Gromacs free energy of binding code

• Host: GitHub
• URL: https://github.com/whitead/binding
• Owner: whitead
• Created: 2014-04-12T21:00:50.000Z (over 10 years ago)
• Default Branch: master
• Last Pushed: 2014-05-23T01:43:08.000Z (over 10 years ago)
• Last Synced: 2024-10-16T02:59:08.116Z (3 months ago)
• Language: Python
• Size: 305 KB
• Stars: 0
• Watchers: 4
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
Binding Free Energy Calculation

========================================

This code automates the free energy calculations for binding between

two organic molecules at different concentrations, components and

state points.

Programs

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* gromacs-4.6.1 

* plumed-1.3

* python2.7