Molecular dynamics based upon Newton’s classical equations of motion.
time_step: The duration of each MD step, in femtoseconds.
default:
1
time: How long the MD simulation will be performed, in femtoseconds.
default:
1000.0
thermostat
default:
noneoptions:
none: NVE dynamics with the verlet algorithm. Initial velocities set by temperature.
andersen: Andersen thermostat with the Verlet algorithm.
langevin: Langevin thermostat with the Verlet algorithm.
andersen_collision_period: The collision period (in fs) for the Andersen thermostat.
default:
100.0
andersen_alpha: The collision strength in the Andersen thermostat.
default:
1.0
langevin_friction: The damping coefficient for Langevin dynamics (1/fs).
default:
0.01