openforcefield.utils.structure.save_system_to_gromacs¶

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.

Parameters:

Parameters:	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

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