acemd.acemd module#

class acemd.acemd.FGROUPS(value)#

Bases: Enum

An enumeration.

acemd.acemd.acemd(directory: Path, inputfile=None, dump_simulation_xml=False, **kwargs)#

acemd.acemd.get_acemd_system(directory: Path, inputfile=None, include_extforces=False, set_velocities=False, **kwargs)#

acemd.acemd.run(simulation, nsteps: int = 0, extforces: list = (), period=25000, velocities=298.15, dump_simulation_xml=False, stepzero=False)#

acemd.acemd.set_directory(path: Path)#

Sets the cwd within the context

acemd.acemd.setup_acemd(platform: str = 'CUDA', device: list[int] | None = None, precision: str = 'mixed', structure: Path | None = None, pme: bool = True, cutoff: float = 9.0, switching: bool = True, switchdistance: float = 7.5, implicitsolvent: bool = False, igb: int = 2, extforces: list[str] | None = None, fbrefcoor: Path | None = None, plumedfile: Path | None = None, coordinates: Path | None = None, boxsize: list[float] | Path | None = None, velocities: Path | float | None = 298.15, timestep: float = 4.0, slowperiod: int = 1, thermostat: bool = False, thermostattemperature: float = 298.15, thermostatdamping: float = 1, barostat: bool = False, barostatpressure: float = 1.0, barostatanisotropic: bool = False, barostatconstratio: bool = False, barostatconstxy: bool = False, trajectoryfile: str = 'output.xtc', trajvelocityfile: str | None = None, trajforcefile: str | None = None, trajectoryperiod: int = 25000, restart: bool = False, parameters: Path | None = None, run=0, minimize=0, directory='.', include_extforces: bool = False, set_velocities: bool = True, stepzero: bool = False, deterministic: bool = False, rfdielectric: float = 78.5, ncpus: int | None = None, nnp: dict | None = None, hydrogenmass: float = 4.032, hmr: bool | None = None, hbondconstr: bool | None = None, rigidwater: bool | None = None)#

acemd.acemd.setup_barostat(thermostat, barostatanisotropic, barostatconstratio, barostatconstxy, barostatpressure, thermostattemperature, system)#