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

  • Integration with PLUMED

Not available capabilities

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

  • Replica exchange (planned)

  • Ensemble execution (planned)

  • TCL scripting (discontinued)