Please see our documentation for more information on TIES MD or our main TIES page for information on all TIES packages.
To install TIES_MD run:
conda install -c conda-forge ties_md
TIES is a collection of software packages which can be used to calculate protein ligand binding free energies with physics based alchemical methods. TIES stands for thermodynamic integration with enhanced sampling and this method focuses on the use of ensemble simulations to control for the alleotoric errors in molecular dynamics simulations.
Within the TIES collection there are two packages: TIES 20 and TIES MD. TIES 20 can be used to build all input for TIES MD. TIES MD is an implementation of the TIES protocol that is built on OpenMM and NAMD.