This package contains the code to perform analysis on the output from TIES MD and calculate binding free energies. For more information please see the main TIES_MD repo.
TIES_analysis is installed as part of TIES_MD it can also be installed seperately as follows:
If you do not already have a python environment setup for TIES:
conda create --name ties python=3.7
conda activate ties
The TIES analysis package can be installed as:
git clone https://github.com/adw62/TIES_analysis
cd TIES_analysis
pip install ./
and analysis can be run as:
cd example
TIES_ana