https://github.com/iitis/polymer_entropy
computation of conformational entropy from polymer simulations
https://github.com/iitis/polymer_entropy
Last synced: about 2 months ago
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computation of conformational entropy from polymer simulations
- Host: GitHub
- URL: https://github.com/iitis/polymer_entropy
- Owner: iitis
- License: apache-2.0
- Created: 2021-10-19T07:11:34.000Z (over 4 years ago)
- Default Branch: master
- Last Pushed: 2023-05-25T10:49:55.000Z (about 3 years ago)
- Last Synced: 2025-03-17T17:59:42.701Z (over 1 year ago)
- Language: Python
- Size: 218 MB
- Stars: 1
- Watchers: 2
- Forks: 2
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
[](https://github.com/iitis/polymer_entropy/actions/workflows/pylint.yml)
# 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.