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  1. PIMD-F90

    PIMD-F90 is a path integral molecular dynamics (PIMD) code written in Fortran-90 for studying nuclear quantum effects in water. The code performs classical MD or links to SIESTA DFT package.

    Fortran 4 1

  2. spectrumfitter

    Python package for fitting dielectric/Raman/IR spectral data with an arbitrary number of different lineshape functions

    Python 2

  3. RDF

    code to compute radial distribution functions (RDFs) as well as a variety of 1D and 2D angular correlation functions for water. It can read .xyz and .xtc. To compile you need the xtc library libxdr…

    Fortran 1

  4. epskw

    Molecular dynamics trajectory analysis code to calculate the nonlocal longitudinal and transverse dielectric susceptibilities [chi(k, omega)], dielectric function [eps(k, omega)] and distance depen…


  5. epsilon_omega

    MATLAB scripts to calculate correlation function from dipole moment vs time data, calculate frequency dependent dielectric function and produce a bunch of plots

    Matlab 2

  6. parallelization

    Codes I wrote to test basic OMP and MPI parallelization commands & techniques


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January 2018

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