MDANSE an interactive application for analysing molecular dynamics simulations

MDANSE (Molecular Dynamics Analysis for Neutron Scattering Experiments) is a python application designed for computing properties that can be directly compared with neutron scattering experiments such as the coherent and incoherent intermediate scattering functions and their Fourier transforms, the elastic incoherent structure factor, the static coherent structure factor or the radial distribution function. Moreover, it can also compute quantities such as the mean-square displacement, the velocity autocorrelation function as well as its Fourier Transform (the so-called vibrational density of states) enlarging the scope of the program to a broader range of physico-chemical properties.

Most of MDANSE calculations can be applied to the whole system or to arbitrary subsets that can be defined in the graphical interface while less common selections can be specified via the command-line interface. MDANSE is written in Python and currently works on Linux/debian, MacOS and Windows.

Citation

E. Pellegrini, et al., MDANSE a versatile application for analysing molecular dynamics data, manuscript in preparation.

Features

  • Advanced graphical user environment
  • Advanced 2D and 3D data plotter
  • Many analysis available
  • Easily customizable analysis
  • Open Source
  • Multiplatform (Windows, MacOs, Linux/debian)

Getting Started

  • Download the latest release — you can run MDANSE locally on your laptop.
  • Read the quick start guide.
  • You can find samples of trajectories that will be necessary for running the example scripts here
  • You can find small examples scripts for running MDANSE here. These are python scripts that make use of MDANSE as a library.