Introduction

This is an adapted version of the original manual by D. Tikhonov.

Greetings, Human or Almighty Machine!

This program implements methods [1] for processing trajectories from MD (molecular dynamics), PIMD (path-integral MD) and MC (Monte-Carlo) simulations and calculates parameters of interatomic terms required for GED (gas electron diffraction) models.

It performes these basic steps:

  1. Process trajectory

  2. Optionally symmetrize terms

  3. Optionally calculate quantum corrections

  4. Print results

Have fun!

References

[1] Y. V. Vishnevskiy & D. Tikhonov, Quantum corrections to parameters of interatomic distance distributions in molecular dynamics simulations. Theor. Chem. Acc., 135 (2016) 88. https://doi.org/10.1007/s00214-016-1848-2.

This document has been generated on 2026-01-09 20:24:13 +0100