gmx-top4py 0.1.1

A Python library to parse GROMACS topology files and alter associated force fields parameters.

gmx-top4py

GROMACS topology files for python

Description

The package gmx-top4py provides an python interface to

• read and write toplogy and force field information from GROMACS-type top-files
• alter force field parameters

Tutorials

The following tutorials are avaiable as Google Colab notebooks and hence do not require a local installation:

• Basic tutorial - Basic accessing of topology information with gmx-top4py
• Advanced tutorial - Advanded accessing of topology information with gmx-top4py
• Force field parameter tutorial - Adapting force field parameters with gmx-top4py

Installation

From PyPI

pip install gmx-top4py

From TestPyPI

pip install --index-url https://test.pypi.org/simple --extra-index-url https://pypi.org/simple gmx-top4py

From source via uv

Clone repository and move into

git clone [e-mail]:graeter-group/gmx-top4py.git
cd gmx-top4py

Install repository

uv sync

Activate virtual environment

source .venv/bin/activate

Verify install by running the tests

pytest tests