CosolvKit: a versatile tool for cosolvent MD preparation and analysis
CosolvKit is one of the most generalizable and flexible open-source cosolvent systems preparation tool. It is developed on top of the OpenMM echosystem and allows the user to specify every kind of cosolvent molecule(s) in the form of SMILES strings at desired concentrations (M) - or specific number of copies. It exposes a user friendly interface that ensures reproducibility through the files config.json, cosolvents.json and forcefields.json that define all the setup options. At the same time, CosolvKit has also a powerful python API that ensures high flexibility and ease of use.
Important
- This pre-print in ChemRxiv describes the original design, implementation, and features of CosolvKit:
CosolvKit: a versatile tool for cosolvent MD preparation and analysis. Niccolo Bruciaferri ,Jerome Eberhardt ,Manuel A. Llanos ,Johannes R. Loeffler , Matthew Holcomb ,Monica L. Fernandez-Quintero ,Diogo Santos-Martins ,Andrew B. Ward ,Stefano Forli.
DOI: https://doi.org/10.26434/chemrxiv-2024-rmsnj
If using CosolvKit in your work, please cite this pre-print.
Availability
CosolvKit can be easily installed with all its dependencies using pip or conda package managers.
All source code is available under the LGPL License, version 2.1+ from github.com/forlilab/cosolvkit and the Python Package index https://pypi.org/project/cosolvkit.
Participating
Please report bugs or enhancement requests through the Issue Tracker.
CosolvKit is open source and welcomes your contributions. Fork the repository on GitHub and submit a pull request.