mirror of https://github.com/abinit/abinit.git
37 lines
1.4 KiB
Markdown
37 lines
1.4 KiB
Markdown
---
|
|
description: How to use the APPA post-processing tool for the analysis of molecular dynamics output files (trajectories)
|
|
authors: SS, XG, YG
|
|
---
|
|
<!--- This is the source file for this topics. Can be edited. -->
|
|
|
|
This page gives hints on how to use the APPA post-processing tool for the analysis of molecular dynamics
|
|
output files (trajectories) with the ABINIT package.
|
|
|
|
## Introduction
|
|
|
|
APPA is a graphical (or text) post-processor for ABINIT dedicated to the
|
|
analysis of Molecular Dynamics output files (trajectories).
|
|
|
|
Output files from large scale molecular dynamics simulations are not easy to
|
|
manage. All the data can be extracted from output files in NetCDF or
|
|
ACSCII(text) formats. APPA is a graphical tool written in python (PyQt4
|
|
library) able to read ABINIT output, easy to use in order to follow a
|
|
trajectory from molecular dynamics simulation (total energy, pressure...). It
|
|
is also possible to calculate velocity autocorrelation function from the
|
|
simulation, radial pair distribution, vibrational density of states, etc....
|
|
If Python is able to handle efficiently these kinds of output files, this one
|
|
is not suited to compute some quantities coming from large-scale MD
|
|
simulation. That?s why APPA also uses Fortran, and thanks to the F2PY library,
|
|
the connection between these both languages is possible.
|
|
|
|
|
|
|
|
## Related Input Variables
|
|
|
|
{{ related_variables }}
|
|
|
|
## Selected Input Files
|
|
|
|
{{ selected_input_files }}
|
|
|