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Welcome to the Wiki pages of Nanomodeling and theoretical chemistry group at UiB!
Feel free to write on any subject of relevance to the group, be it on programs, methods, techniques, equipment, computers, various tips & tricks, and so forth.
More on the policy of these pages.
A sketch of the subjects for which pages will/should be created:
Chemical programs, scripts, methods, and projects:
- Automation tools
- Standard States
- DFT-D2
- DFT-D3
- DENOPTIM
- Gamess-US
- Gaussian
- MOE/DOMMIMOE
- MOPAC
- NWCHEM
- PCModel
- Phenylalanine Hydroxylase - simulation results and scripts
- PRIRODA
- SHRINK
- Tinker
- WebMO - web-interface for running calculations
Computational facilities:
Databases:
- Cambridge Structural Database - crystal structures of over 750 k organic and metallorganic small molecules
Citation tools and other non-chemical scripts and programs:
- EndNote - citation tool for Windows/Mac
- MATLAB - matrix calculations, plotting, etc.
- Python - programming language
- Tips/tricks on Wikipages
Laboratory usage and other information:
