fma_MM

Python script to calculate functional mode analysis according to J. Hub & B.L. de Groot [^6]

** Dependencies **

• MDAnalysis[1]
• Numpy[2]
• Matplotlib[3]
• Argparse[4]
• Scipy[5]

Install the dependencies

In the package is provided an yml file that should, hopefully work, in case to istall the dependencies

conda config --add channels conda-forge
conda install mdanalysis
conda install matplotlib numpy scipy

TEST on the system

python fma -s helix.pdb -f helix.35ns.fit.xtc -S 'backbone' -F function.txt -e 5 -n 1000

^6