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Introduction

Dr Mayank K Gupta (PhD) edited this page Sep 26, 2024 · 3 revisions

A Fortran-based code, DEVEL, can process the large-scale molecular dynamics trajectories obtained from LAMMPS, VASP, DL-POLY, and GPUMD Software. DEVEL computes the following quantities namely, mean squared displacements, phonon density of states, pair-distribution function, atomic probability density function calculation, self and distinct Van-Hove correlation function, bond-angle distribution, diffraction pattern, powder averaged dynamical structure factor S(|Q|, E), single crystal dynamics structure factor S(Q, E), incoherent and coherent dynamics structure factor, quasi-elastic-neutron spectra, phonon spectral energy density, and acoustic dispersions in liquid/amorphous/crystalline materials.

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