QMD_Trajectories module

QMDTrajTask

class esteem.tasks.qmd_trajectories.QMDTrajTask(**kwargs)

run()

Sets up and runs an ab initio molecular dynamics run on a given molecule (whose name is provided by args.seed) in the ground or excited state (specified by args.target).

Results, including a trajectory file with the stored snapshots, are saved to files appending args.suffix to the seed and state, for use in future runs.

The run is divided into equilibration (args.nequil runs of args.qmd_steps MD steps each, with timestep args.qmd_timestep), then snapshot generation (args.nsnap runs of args.qmd_steps MD steps each, with timestep args.qmd_timestep).

A thermostat (wrapper-dependent) at temperature args.temp means we stay in the NVT ensemble.

Constraints can be applied using args.constraints - the meaning depends on the underlying wrapper.

Optionally can be used to recalculate singlepoint energies for the steps of a pre-existing trajectory.

args: namespace or class

Full set of arguments to the QMD_Trajectories task - see below for a listing.

Key arguments include basis, func, qmd_timestep, qmd_steps, nsnap, nequil, temp, constraints

Generate with a call to qmd_trajectories.make_parser()

wrapper: namespace or class

List of functions for running components of the job, with members including:

singlepoint, geom_opt and qmd.

Standalone module routines

Command-line usage