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1. Dipole-ACF Dipole-ACF Public

   A Python (version 2.7) script for calculating the IR spectrum based on the Fast Fourier Transform (FFT) of the Auto-Correlation Function of the total dipole moment data (Dipole-ACF, or DACF). The t…

   Python 16 6

2. Velocity-ACF Velocity-ACF Public

   Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).

   Python 20 10

3. PDB_cleaner PDB_cleaner Public

   A Python 3 script for cleaning up the PDB file

   Python 10 5

4. parse_PDB_header parse_PDB_header Public

   A Python 3 script for parsing the header information of PDB files, such as Experiment Method, Resolution, R_free value and mean B-factor

   Python 1

5. Python_Lectures Python_Lectures Public

   A (very) Brief Introduction to Python3

   Jupyter Notebook 3

6. PWmat_tools PWmat_tools Public

   Python scripts for PWmat

   Python 1