This directory contains various simple examples demonstrating the use of the OpenMM Python and C++ APIs.
The examples in python-examples demonstrate how to get a simple simulation up
and running using the OpenMM Python API application layer. The way of using
OpenMM illustrated here is primarily geared towards running biomolecular
simulations, but can be used for any kind of simulation that is to be set up by
reading from:
- Amber format files (see
python-examples/simulateAmber.py) - CHARMM format files (see
python-examples/simulateCharmm.py) - GROMACS format files (see
python-examples/simulateGromacs.py) - PDB (Protein Data Bank) files (to be used with OpenMM-compatible force fields; see
python-examples/simulatePdb.py)
These examples can also be found in the Running Simulations chapter of the user guide, along with explanations of how they work.
The examples in cpp-examples demonstrate the use of OpenMM's C++ API, and also
show how to use its C and Fortran bindings. For more information, see
the README file in this subdirectory.
You can also find:
- Extra utility scripts in
extras - A suite of benchmarks for OpenMM in
benchmarks