Future Prospects
  • K. Vanommeslaeghe and the MacKerell lab are strongly committed to continue supporting CGenFF and improving its functionality. Some of the ongoing and planned projects are:
    • Continuing expansion of CGenFF in the width (more chemical groups) and depth (better accuracy)
    • More "simulation-friendly" output in different formats; tight integration of the GROMACS conversion script and other utilities into the web interface
    • A machine-friendly interface to the CGenFF service
    • A unified "CHARMM program" that accepts a complete simulation system and automatically chooses the right part of the force field for the right part of the system (protein FF for proteins, carbohydrate FF for sugars, CGenFF for non-biomolecules,...)
    • Support for structures with large-scale resonances
    • Better charge assignment
    • Improvement of electrostatic treatment through introduction of lone pair particles
    • A polarizable CHARMM General Force Field