tfep.potentials

PyTorch-compatible potential energy functions.

Modules

ase	Modules and functions to compute QM energies and gradients with ASE.
base	Base class to implement potential energy functions.
gromacs	Modules and functions to compute energies and gradients with GROMACS.
mimic	Modules and functions to compute QM/MM energies and gradients with MiMiC, GROMACS, and CPMD.
openmm	Modules and functions to compute energies and gradients with OpenMM.
psi4	Modules and functions to compute QM energies and gradients with Psi4.
tblite	Modules and functions to compute semiempirical QM energies and gradients with tblite.