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Runnning calculations
Modules
eFF
Dev
Code Structure
ToDo:
Features Dev
Debugging
Performance Optimization
-
GPU and other accelerators
Utilities
- AI Coder Rules
- AI coding
- Debugging Tools
- Other Useful Software
- Notes on GPU programming
- Complilation Speedup
- 2D chemical drawing
- Chemoinformatics and AI
- Molecule Drawing Tools
- Visualization 2D/3D
Programing Languages to consider
Brainstroming
- 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
Group Notes
Study Notes
- Dynamics
- Spatial Indexing
- Classical Forcefield derivation
- Photo-resist chemistry
- Applied Math
- Splines
- Dimansionality reduction and visualization
- Computer Graphics Algorithms