openforcefield.utils.structure.save_system_to_gromacs(openmm_topology, system, positions, top, gro)[source]

Save an OpenMM System, with provided topology and positions, to AMBER prmtop and coordinate files.

openmm_topology : OpenMM Topology

Topology of the system to be saved, perhaps as loaded from a PDB file or similar.

system : OpenMM System

Parameterized System to be saved, containing components represented by Topology

positions : unit.Quantity position array

Position array containing positions of atoms in topology/system

top : filename

GROMACS topology file name to write

gro : filename

GROMACS coordinate file name (.gro format) to write