tfep.potentials.mimic

Modules and functions to compute QM/MM energies and gradients with MiMiC, GROMACS, and CPMD.

The code interfaces with the molecular dynamics software through the command line.

Functions

mimic_potential_energy(batch_positions, ...)

PyTorch-differentiable QM/MM potential energy using MiMIC.

Classes

Cpmd(*args[, executable_path])	The CPMD command.
MiMiCPotential(cpmd_cmd, mdrun_cmd, ...[, ...])	Potential energy and forces with MiMiC.
MiMiCPotentialEnergyFunc(*args, **kwargs)	PyTorch-differentiable QM/MM potential energy function wrapped around MiMiC.