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Prokop edited this page Dec 16, 2025
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ToDo:
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GPU and other accelerators
- QM/DFT/DFTB
- 2D chemical drawing
- Chemoinformatics and AI
- Molecule Drawing Tools
- Visualization 2D/3D
- Other Useful Software
- Bond-Order potentials
- Functions
- Interaction between molecular poses
- Molecule configuration similarity database
- Constrain Solvers
- Particle collisions by linear solvers
- Relaxation predictor
- Photochemical reactions
- Hydrogen Bonds correction
- EFF fitting
- Otevrena Veda EFF
- Localized MO solver
- GridFF Polarization
- Combined Distance Fields
- Truncation of long-range Coulomb