openmm: A high-performance toolkit for molecular simulation.
Overview of package
| Package: | openmm |
|---|---|
| Description: | A high-performance toolkit for molecular simulation. |
| For more information: | https://openmm.org/ |
| Categories: | MolecularDynamics Chemistry PythonModule |
| License: | OpenSource (MIT or LGPL) |
General Usage
OpenMM is a high performance toolkit for molecular simulation. It can be used as an application or a library, and has language bindings for Python, C, C++, and even Fortran. The code is open source and actively maintained on Github, licensed under MIT and LGPL. Part of the Omnia suite of tools for predictive biomolecular simulation. "
In case you need to link against this library in your code, the following environmental variables have been defined:
- $OPENMM_ROOT has been set to the root of the openmm installation
- $OPENMM_LIBDIR points to the directory containing the libraries
- $OPENMM_INCDIR points to the directory containing the header files
You will probably wish to use these by adding the following flags to your compilation command (e.g. to CFLAGS in your Makefile):
- -I$OPENMM_INCDIR
and the following flags to your link command (e.g. LDFLAGS in your Makefile):
- -L$OPENMM_LIBDIR -Wl,-rpath,$OPENMM_LIBDIR
To use python bindings, you should module load python then do from simtk import openmm, etc.
Available versions by cluster
This section lists the available versions of the package openmmon the UMD HPC clusters.
Versions available on the Zaratan cluster
| Version | Module tags | CPU(s) optimized for | GPU ready? |
|---|---|---|---|
| 7.7.0 | 7.7.0 | icelake, zen2 | Yes |