solvate

solvate: A simple tool to create solvated molecular systems in python

solvate is a lightweight Python package designed to quickly build initial structures of molecular dynamics simulations. Based on MDAnalysis, it is flexible and easy to use.

This tool is inspired by similar tools like GROMACS solvate, but aims to provide a more user-friendly interface and additional features.

Features

Insert molecules into target systems of different geometries (cubic, rectangular, spherical)
Fast solvation of large structures using spatial partitioning
Customizable solvent and solute molecules
Support for various file formats via MDAnalysis

Installation

You can install solvate via pip:

pip install solvate

Or clone the repository and install it manually:

git clone https://github.com/maicos-devel/solvate.git
cd solvate
pip install .

Usage

See the documentation for detailed usage instructions and examples.

Also check out the examples directory for practical use cases.

Contributing

Contributions are welcome! Please read the contributing guidelines for more information. Feel free to open issues and submit pull requests.