ABsolute SOLVantion Free Energy Calculations

Absolute solvation free energy calculations using OpenMM

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The absolv framework 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.

It offers two routes to this end: standard equilibrium calculations and non-equilibrium switching type calculations, where the latter will be the main focus of this framework.

Warning: This code is currently experimental and under active development. If you are using this it, please be aware that it is not guaranteed to provide correct results, the documentation and testing is incomplete, and the API can change without notice.

Installation

This package can be installed using conda (or mamba, a faster version of conda):

mamba install -c conda-forge absolv

If you are running with MPI on an HPC cluster, you may need to instruct conda to use your local installation depending on your setup

mamba install -c conda-forge absolv "openmpi=4.1.5=*external*"

Getting Started

To get started, see the usage guide.