Getting Started

The MDAnalysis MembraneCurvature is a Python toolkit to calculate membrane curvature from molecular dynamics simulations. This tool enables the user to derive surfaces from atoms of reference (contained in an AtomGroup) and calculate its associated mean and Gaussian curvature.

Installation

The main dependency in MembraneCurvature is MDAnalysis. You can find instructions to install the latest stable version of MDAnalysis via conda in the Installation Quick Start page.

MembraneCurvature is available via pip:

pip install membrane-curvature

To install from source:

git clone https://github.com/MDAnalysis/membrane-curvature.git
cd membrane-curvature
conda env create -f devtools/conda-envs/environment.yaml
conda activate membrane-curvature
python setup.py install

Some of the examples included in the MembraneCurvature documentation use test cases from MDAnalysis Tests. To install the unit tests via conda:

conda install -c conda-forge MDAnalysisTests

or via pip:

pip install --upgrade MDAnalysisTests