ABsolute SOLVantion Free Energy Calculations
Absolute solvation free energy calculations using OpenMM
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 may be incomplete, and the API may change without notice.
Installation#
This package can be installed using conda (or mamba, a faster version of conda):
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
Getting Started#
To get started, see the usage guide.