\(\renewcommand\AA{\unicode{x212B}}\)

VelocityAutoCorrelations v1

Summary

Imports trajectory data from an nMoldyn-generated .nc file and calculates velocity auto-correlations.Analogous in some respects to the algorithm found in nMoldyn. 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

Specify the timestep between trajectory points in the simulation in fs

OutputWorkspace

Output

Workspace

Mandatory

Output workspace name

Description

Loads a netcdf file generated by nMoldyn containing MMTK format trajectories. The algorithm calculates, sums and averages velocity auto-correlations of every type of particle. The correlations are not properly scaled with incoherent scattering lengths as of version 1.0.

Example

Velocity auto-correlations calculated for sodium fluoride.

../_images/VelocityAutoCorrelations.png

Usage

AutoCorr = VelocityAutoCorrelations(InputFile = 'trajectories.nc',
                                                        Timestep = '2.0')

Categories: AlgorithmIndex | Simulation

Source

Python: VelocityAutoCorrelations.py