gmx_MMPBSA is a new tool aid to perform end-state free energy calculations based on AMBER's MMPBSA.py with GROMACS files.
This version includes:
* Compatibility with different Gromacs versions
* Support for all types of calculations available in MMPBSA.py
* Graphical user interface for results analysis (gmx_MMPBSA_gui)
* API modified to get more information
* Some new facilities and types of calculations
Consult the [documentation](https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA) for more information
**New features to implement:**
gmx_MMPBSA_gui
- [ ] Add tooltips for more information
- [ ] Add detailed documentation
- [ ] Add customization options for graphics
- [ ] Labels, titles, rotation, color, etc
- [ ] Selection of intervals for calculations
- [ ] Option to visualize several types of calculations in the same graph
- [ ] Add new menu with documentation, about, version, and check updates
API
- [ ] documentation
- [ ] incorporate Interaction Entropy