Capabilities

The main capabilities of ACEMD:

• NVIDIA GPU support (Maxwell architecture or later)

• 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 or DCD formats

• Restartable simulations

• Integration with HTMD

• Integration with PLUMED