(Former) Documentation

Quick start

The easiest way to start using MDANSE is to download an installer from latest release. There, we provide installers for the major operating systems, Windows, Linux and MacOS. The typical workflow will look as follows:

  • Convert a trajectory from the file format generated by an MD simulation software into a NetCDF format (File>Trajectory conveters)
  • Load the converted trajectory into MDANSE (File>Load data)
  • Perform an analysis of choice (through the Plugins panel)
  • Plot the  results with the 2D/3D plotter

For a more detailed guide on how to use MDANSE, please see the MDANSE User Guide

 

Trajectory Converters

Following trajectory converters are currently implemented in MDANSE

  • CASTEP
  • CHARMM
  • DFTB
  • Discover
  • DL_POLY
  • DMol
  • Forcite
  • Gromacs
  • LAMMPS
  • NAMD
  • PDB
  • VASP
  • XPLOR

 

Analyses

Following analyses can be computed using MDANSE

Dynamics

  • Angular correlation
  • Density of states
  • Mean Square Displacement
  • Order parameter
  • Position Autocorrelation Function
  • Velocity Autocorrelation Function

 

Infrared

  • Dipole Autocorrelation Function

 

Scattering

  • Current correlation function
  • Dynamic Coherent Structure Factor
  • Dynamic Incoherent Structure Factor
  • Elastic Incoherent Structure Factor
  • Gaussian Dynamic Incoherent Structure Factor
  • Neutron Dynamic Total Structure Factor

 

Structural

  • Area Per Molecule
  • Coordination Number
  • Density Profile
  • Eccentricity
  • Molecular Trace
  • Pair Distribution Function
  • Root Mean Square Deviation
  • Root Mean Square Fluctuation
  • Radius of Gyration
  • Solvent Accessible Surface
  • Spatial Density
  • Static Structure Factor
  • Voronoi
  • X-Ray Static Structure Factor

 

Thermodynamics

  • Density
  • Temperature