absolv

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Absolute solvation free energy calculations with OpenFF and OpenMM

Copied fromcf-staging / absolv

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Installation

To install this package, run one of the following:

Conda

$conda install conda-forge::absolv

Usage Tracking

Version

5 / 8 versions selected

Downloads (Last 6 months): 0

Description

A framework that aims to offer a simple API for computing the change in free energy when transferring a solute from one solvent to another, or to vacuum in the case of solvation free energy calculations.

About

Summary

Absolute solvation free energy calculations with OpenFF and OpenMM

Last Updated

Dec 2, 2024 at 01:28

License

MIT

Supported Platforms

noarch

Home

https://github.com/SimonBoothroyd/absolv

GitHub Repository

https://github.com/SimonBoothroyd/absolv

Documentation

https://simonboothroyd.github.io/absolv/latest/