News about the features implemented & available
in R.E.D. IV version June 2010

Released in R.E.D. Server 2.0.

* 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]

Any need or idea?   Please, contact us...                  

Last update of this R.E.D. Server page: May 13th, 2012.

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