External Packages

CHARMM directly interfaces with the following packages:

  • GAMESS-US / quantum chemistry
  • GAMESS-UK / quantum chemistry
  • Q-Chem / quantum chemistry
  • Gaussian / quantum chemistry
  • CADPAC / quantum chemistry
  • SCC-DFTB / quantum chemistry
  • SQUANTM / quantum chemistry
  • MND097 / quantum chemistry
  • Turbomole / quantum chemistry
  • APBS / Poisson-Boltzmann solver
  • FFTW / fast Fourier transform
  • POLYRATE / reaction kinetics
  • OpenMM / GPU performance

These packages have to be obtained and installed separately.