tfep.potentials.gromacs

Modules and functions to compute energies and gradients with GROMACS.

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

Functions

gromacs_potential_energy(batch_positions, ...)

PyTorch-differentiable QM/MM potential energy using GROMACS.

Classes

GROMACSPotential(tpr_file_path[, launcher, ...])	Potential energy and forces with GROMACS.
GROMACSPotentialEnergyFunc(*args, **kwargs)	PyTorch-differentiable QM/MM potential energy function wrapped around GROMACS.
GmxGrompp(*args[, executable_path])	The grompp subprogram of gmx from the GROMACS suite.
GmxMdrun(*args[, executable_path])	The mdrun subprogram of gmx from the GROMACS suite.
GmxTraj(*args[, executable_path])	The traj subprogram of gmx from the GROMACS suite.