DATABASES
QUANTUM CHEMISTRY SOFTWARE
MOLECULAR DYNAMICS SOFTWARE
INTERMOLECULAR INTERACTIONS AND CHARGE DENSITY
VISUALISATION AND FILE CONVERSION TOOLS
COMMUNITIES
- NIST Chemistry Web Book
- Computational Chemistry Comparison and Benchmark Database (CCCBD)
- Quantum Chemistry Literature Data Base (QCLDB)
- Gaussian Basis Set Order Form
- NCIDIS3D Database (Database containing about 400,000 compounds for screening with docking tools)
- Cambridge Structural Database (Database of small molecule crystal structures)
- NMR Database
- NMR Shift Database
QUANTUM CHEMISTRY SOFTWARE
MOLECULAR DYNAMICS SOFTWARE
INTERMOLECULAR INTERACTIONS AND CHARGE DENSITY
VISUALISATION AND FILE CONVERSION TOOLS
- Mercury (freeware to convert cif to pdb format)
- MOLDEN (freeware for display electron density)
- WebMO (freeware to view natural orbitals such as NAO, NBO, NHO)
- AOMix-CDA (software for creating MO diagrams)
- ASV (freeware to calculate the surface area of a protein)
- CIFTr (freeware to convert cif to pdb format)
- CIF2PDB (freeware to convert cif to pdb format)
- OpenBabel (freeware designed to interconvert between many file formats used in molecular modeling and computational chemistry)
- Mol2Mol (freeware to convert a variety of different file formats to the desired format)
- Platon (file conversion software)
- Linux software for chemistry
COMMUNITIES