kperm 0.1.1

Toolkit for Analysis of Permeation Cycles in Potassium Channels

KPerm - Toolkit for Analysis of Permeation Cycles in Potassium Channels

This package allows you to identify permeation cycles in potassium channels from molecular dynamics (MD) simulation trajectories.

Conda

You are recommended to install KPerm in a conda environment. If you have installed Anaconda, create a new environment by running:

conda create -n kperm python=3.11

Once the environment is set up, run:

conda activate kperm

Installation

Tested with Python 3.11, MDAnalysis 2.4.2, and Numpy 1.24.1.

git clone https://github.com/tomcklam/KPerm
cd KPerm
pip install .
# you may need to add the kernel
# ipython kernel install --name "kperm" --user

You can now try our tutorial (tutorials/charge-scaling/charge-scaling.ipynb).