polymer_entropy

computation of conformational entropy from polymer simulations

Using software

1. create virtual environment

   $ python3 -m venv venv

2. use virtual environment

   $ source venv/bin/activate

3. install project dependencies

   $ pip3 install -r requirements.txt

4. create directory for plots

   $ mkdir pics

5. Example call:

   $ python3 src/plot.py --datafolder data/HA/ --complex 'Albumin+HA'

tested with

$ python3 -V
Python 3.8.10
$ uname -osrmp
Linux 5.4.0-90-generic x86_64 x86_64 GNU/Linux

Citing this work

While using this code please cite: P. Sionkowski, P. Bełdowski, N. Kruszewska, P. Weber, B. Marciniak and K. Domino, 'Effect of ion and binding site on the conformation of chosen glycosaminoglycans at the albumin surface', Entropy 2022, 24, 811. https://www.mdpi.com/1099-4300/24/6/811/pdf DOI: 10.3390/e24060811

Input data were computed at the Academic Computer Centre in Gdańsk.