Trajectory schema
A full description of the overall Trajectory model.
Required Keys
- The following properties are required for the Trajectory specification.
Key Name
Description
Field Type
timestep
No description provided.
number
Optional Keys
- The following keys are optional for the Trajectory specification.
Key Name
Description
Field Type
extras
Additional information to bundle with this object. Use for schema development and scratch space.
object
forces
An ordered (natoms*ndim*nframes,) array for XYZ atomic forces. Default unit is kJ/mol*angstrom.
array[number]
forces_units
Units for atomic forces. Defaults to kJ/mol*angstrom.
string
geometry
An ordered (natom*ndim*nframes,) array for XYZ atomic coordinates. Default unit is Angstrom. Storage is sequential in each dimension: [ x1o,…,xno, y1o,…,yno, z1o,…,zno, # 1st frame …, x1f,…,xnf, y1f,…,ynf, z1f,…,znf,# final frame ]
array[number]
geometry_units
Units for atomic geometry. Defaults to Angstroms.
string
name
Common or human-readable name to assign to this molecule. This field can be arbitrary; see
identifiersfor well- defined labels.string
ndim
Number of spatial dimensions.
integer
nframes
Number of frames.
integer
provenance
The provenance information about how this object (and its attributes) were generated, provided, and manipulated.
object
schema_name
The MMSchema specification to which this model conforms. Explicitly fixed as mmschema_trajectory.
string
schema_version
The version number of
schema_nameto which this model conforms.integer
timestep_units
Timestep size units. Defaults to femtoseconds.
string
top
No description provided.
array[#/definitions/Molecule]
velocities
An ordered (natoms*ndim*nframes,) array for XYZ atomic velocities. Default unit is Angstroms/femtoseconds.
array[number]
velocities_units
Units for atomic velocities. Defaults to Angstroms/femtoseconds.
string