$$\renewcommand\AA{\unicode{x212B}}$$

# AngularAutoCorrelationsSingleAxis v1¶

## Summary¶

Calculates the angular auto-correlation of molecules in a simulation along a user-defined axis. The axis is defined by the vector connecting the average position of species two and the average position of species one (user input). Timestep must be specified in femtoseconds.

## Properties¶

Name

Direction

Type

Default

Description

InputFile

Input

string

Mandatory

Input .nc file with an MMTK trajectory

Timestep

Input

string

1.0

Time step between two coordinates in the trajectory, fs

SpeciesOne

Input

string

Specify the first species, e.g. H, He, Li…

SpeciesTwo

Input

string

Specify the second species, e.g. H, He, Li…

OutputWorkspace

Output

Workspace

Mandatory

Output workspace name

OutputWorkspaceFT

Output

Workspace

Mandatory

Fourier Transform output workspace name

## Description¶

Loads a netcdf file generated by nMoldyn containing MMTK format trajectories. The algorithm calculates angular auto-correlations of molecule in the simulation along a user-defined axis. The trajectory file must therefore contain molecule definitions. The axis vector is drawn from the average position of atoms of type SpeciesOne to the average position of atoms of type SpeciesTwo.

## Usage¶

output_ws, output_ws_ft = AngularAutoCorrelationsSingleAxis(InputFile = 'trajectory_methyliodide.nc',
Timestep = '10.0',
SpeciesOne = 'C',
SpeciesTwo = 'I')


## Example¶

Angular auto-correlations calculated for methyliodide.

Categories: AlgorithmIndex | Simulation