Software for normal mode calculations on a protein crystal

An updated version of the programs available as supplementary material for the article "Structural flexibility in proteins: impact of the crystal environment", Bioinformatics 24:521-528 (2008).

README — by Konrad Hinsen — last modified 2008-05-14 16:05

Installation instructions.

calculate_crystal_fluctuations.py — by Konrad Hinsen — last modified 2008-04-09 14:29

The program that calculates the atomic fluctuations in a protein crystal from its normal modes. The results are stored in a netCDF file for later analysis.

calculate_crystal_fluctuations_small_memory.py — by Konrad Hinsen — last modified 2008-04-09 14:30

A modified version of calculate_crystal_fluctuations.py. It uses less memory but runs more slowly.

analyze_crystal_fluctuations.py — by Konrad Hinsen — last modified 2008-04-09 14:34

An example script for analyzing and plotting the atomic fluctuations in a protein crystal, as calculated by calculate_crystal_fluctuations.py.

Download the paper — by Konrad Hinsen — last modified 2008-04-09 14:38