Welcome to the TIES MD documentation.
TIES is a collection of software packages to calculate protein ligand binding free energies with physics based
TIES stands for thermodynamic integration with enhanced sampling and can be used to calculate
accurate and reproducible relative binding free energies. Please see the theory section for more information on the
specifics of this method.
TIES collection there are two packages:
TIES 20 is available online and
can be used to build all input for
TIES MD is an open source implementation of the
TIES protocol that
is built on
NAMD. This document will explain the use of
TIES MD software packages
please see the TIES 20 website for information on our online system builder.
- TIES MD API
- Binding Free Energy Tutorial
- HPC Submission scripts