LePingKYXK/PDB_cleaner

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Language
Python
Created over 7 years ago
Updated almost 7 years ago

LePingKYXK/PDB_cleaner

LePingKYXK

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A Python 3 script for cleaning up the PDB file

Velocity-ACF

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

Dipole-ACF

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 total dipole moment data were generated from the CP2K ab initio molecular dynamics (AIMD) simulations.

LePingKYXK.github.io

Gaussian_tools

Python_Lectures

A (very) Brief Introduction to Python3

Jupyter Notebook

symmetry

Find symmetry point group of molecules

parse_PDB_header

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