Overview of the ATB

The ATB provides classical molecular force fields for novel compounds. Applications include:

• The study of biomolecule:ligand complexes

• Structure-based drug design

• Material engineering

• The refinement of x-ray crystal complexes

The ATB provides a number of outputs:

• Access to classical force fields in formats compatible with GROMACS, GROMOS and LAMMPS simulation packages and CNS, Phenix, CCP4, Refmac5 and CYANA X-ray and NMR refinement packages.

• A GROMOS to AMBER topology file converter.

• Optimised geometries for molecules within the repository.

This documentation covers the process of using the ATB website to obtain these outputs.