The main capabilities of ACEMD3:

  • NVIDIA GPU support (Volta and older)
  • Other GPU support (via OpenCL)
  • Parallelization over GPUs
  • CPU support (for debugging)
  • AMBER and CHARMM force fields
  • TIP3P water model
  • Efficient electrostatic interactions with PME
  • Efficient van der Waals interactions with the pair list and switching function
  • Efficient bond constraints and rigid water molecules
  • Hydrogen mass repartitioning
  • Position restraints of individual atoms and groups
  • Structure minimization
  • Multi-step integrator
  • Ensembles: NVE, NVT, and NPT
  • Langevin thermostat
  • Monte Carlo barostat (isotropic and anisotropic simulation boxes)
  • Trajectory in XTC format
  • Restartable simulations
  • Integration with HTMD

Not available capabilities

ACEMD3 is significant development for the previous versions. As a result some capabilities are still under development or discontinued:

  • PLUMED plugin (planned)
  • Replica exchange (planned)
  • Ensemble execution (planned)
  • TCL scripting (discontinued)