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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 3

  2. spectrumfitter

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

    Python 1

  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

  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…

    Matlab

  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

    Fortran

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July 2017

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