This directory contains a Python wrapper for the TTM interaction potential for water.
The TTM wrapper was originally developed by Joseph Heindel and packaged for distribution by Logan Ward.
You must have Python with numpy installed and a Fortran compiler.
The installation instructions (below) assume that you have gFortran,
though it should be possible to install with other Fortran compilers
by editing Makefile.ttm.
The first step is to download and build the TTM library from UW/PNNL. If you are running Linux and have gFortran, calling
./get-ttm.shwill download and build the library.
Once the library is compiled, install the package with
pip install -e .We recommend using the TTM potential through the ASE Calculator interface provided by this package.
from ttm.ase import TTMCalculator
import ase
atoms = ase.Atoms()
calc = TTMCalculator()
energy = calc.get_potential_energy(atoms)