============
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
- Positional restraints for atoms
- Structure minimization
- 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 <https://www.htmd.org/>`_
- Integration with `PLUMED <https://www.plumed.org/>`_