Published August 20, 2019 | Version v1.0
Software Open

PowderTAS/PRM: Tools for the Analysis of Molecular Dynamics simulations

Authors/Creators

Contributors

  • 1. Uppsala University
  • 2. Institut Laue Langevin

Description

PRM (Positional Recurrence Map), is a Matlab code to post-process ab initio molecular dynamics trajectories obtained with VASP, in order, notably, to calculate neutron-weighted spectra.

Files

PowderTAS/PRM-v1.0.zip

Files (24.6 MB)

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Additional details

Related works

Is supplement to
https://github.com/PowderTAS/PRM/tree/v1.0 (URL)

References

  • J. Phys. Chem. C201511931557-1564
  • Phys. Chem. Chem. Phys., 2016,18, 17398-17403
  • J. Mater. Chem. A, 2019,7, 7360-7372
  • J. Mater. Chem. A, 2019,7, 17626-17636