* Charge reproducibility further developed | |
Rotation, translation & reorientation are differentiated | [Released July, 2010] |
* Building of force field libraries & FFTopDB | |
Compatibility with chemical elements up to Bromine (Z = 35) | |
Extension to all chemical elements straighforward | [Contact us if needed] |
- Ligands & small molecules | [Released] |
- Protein residues | [Released] |
- Nucleic acid resides | [Released] |
- Oligosacharide residues | [Released] |
- Co-factors | [Released] |
- Metal complexes | [Available, but not specifically released] |
- Multiple FFTopDB | [Released July, 2010] |
(FF = Force field; FFTopDB = complex FF topology database) | |
* Fragment reconstruction | |
- Terminal fragments of amino-acids | [Released July, 2010] |
- All fragments of nucleotides | [Released July, 2010] |
* Handling of "inter-molecular charge equivalencing" (used in the charge fitting step) | |
- Two different implementations | [Released] |
* Building of united-atom force field libraries & FFTopDB | |
- Three approaches | [Contact us if needed] |
- Two other approaches | [Under development] |
* Extension of the number of fragments | [Released May 2012] |
* Rounding off error correction of charge values | [Released May 2012] |
* Statistics module & charge value validation | [Released July, 2010] |
* q4md-forcefieldtools charge models | [Not released] |
* Recognition of QM geometry optimization outputs | |
- Jaguar | [To be coded] |
- NWChem | [Not released] |
- Q-Chem | [To be coded] |
- Turbomole | [To be coded] |