R.E.DD.B. -- a database for RESP and ESP atomic charges, and force field libraries

URL:
http://q4md-forcefieldtools.org/REDDB
What you can do:
Source of RESP and ESP atomic charge values and force field libraries for model systems and/or small molecules.
Highlights:
  • R.E.DD.B. stores highly effective and reproducible charge values and molecular structures in the Tripos mol2 file format, information about the charge derivation procedure, scripts to integrate the charges and molecular topology in the most common molecular dynamics packages.
  • Moreover, R.E.DD.B. allows users to freely store and distribute RESP or ESP charges and force field libraries to the scientific community, via a web interface.
  • The first version of R.E.DD.B., released in January 2006, contains force field libraries for molecules as well as molecular fragments for standard residues and their analogs (amino acids, monosaccharides, nucleotides and ligands).
Keywords:
  • Electrostatics
  • Molecular Structure
  • RESP
  • ESP
  • force field libraries
  • molecular dynamics
  • atomic charge
Literature & Tutorials:
PubMed Link: R.E.DD.B.: a database for RESP and ESP atomic charges, and force field libraries
This record last updated: 05-02-2008
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