iphasimulator.conversion_amber_to_gromacs

Convert AMBER topology/coordinate files to GROMACS files.

Classes

GromacsConversionOutputs

Files produced by AMBER to GROMACS conversion.

Functions

convert_amber_to_gromacs(→ GromacsConversionOutputs)

Convert AMBER prmtop/inpcrd files to GROMACS top/gro.

Module Contents

class iphasimulator.conversion_amber_to_gromacs.GromacsConversionOutputs

Files produced by AMBER to GROMACS conversion.

output_dir: pathlib.Path

top_path: pathlib.Path

gro_path: pathlib.Path

iphasimulator.conversion_amber_to_gromacs.convert_amber_to_gromacs(prmtop_file: str, inpcrd_file: str, output_dir: str, system_name: str) → GromacsConversionOutputs

Convert AMBER prmtop/inpcrd files to GROMACS top/gro.

ParmEd is required because it understands both AMBER and GROMACS topology formats. Install it with conda install -c conda-forge parmed.