README.md

Export OpenFF-generated OpenMM System to AMBER and GROMACS files

This example shows how you can convert an OpenMM System generated with the Open Forcefield Toolkit, which can be simulated natively with OpenMM, into AMBER prmtop/inpcrd and GROMACS top/gro input files through the ParmEd library.

Manifest:

• convert_to_amber_gromacs.ipynb: IPython notebook showing how to generate AMBER and GROMACS topology and coordinates files starting from a PDB.
• 1_cyclohexane_1_ethanol.pdb: PDB file containing one molecule of cyclohexane and one of ethanol in vacuum.