| pmfcalculator: A package to compute PMF profiles from biased simulations |
- Author
Gurpreet Singh and Alex Chen
- Contact
- License
Read LICENSE.txt
- pmfcalculator is a python module that can be used for computing N dimensional potential of mean force profiles
from the biased simulations.
Currently two methods are implimented - Traditional WHAM - ZHU method
- Numpy (developed using version 1.8.0)
python setup.py install
The installation script inst.sh is provided. Please modify it according to your environment. The script will not work as is.
Danger
The script naively tries to remove the previous installation using rm command, DO NOT USE IT WITHOUT MODIFICATIONS.
Use calculatepmf.py -h for further help.