OpenMM
License information
The precise license for OpenMM is unclear.
The GitHub repository does state a code of conduct in the CODE_OF_CONDUCT.md file.
The User Guide does require you to cite a publication, see the "Introduction" section of the User Guide.
User-installable modules (and EasyConfigs)
Install with the EasyBuild-user module:
To access module help after installation and get reminded for which stacks and partitions the module is installed, usemodule spider OpenMM/<version>
.
EasyConfig:
-
EasyConfig OpenMM-7.5.1-cpeCray-21.08.eb, will build OpenMM/7.5.1-cpeCray-21.08
-
EasyConfig OpenMM-7.5.1-cpeGNU-21.08.eb, will build OpenMM/7.5.1-cpeGNU-21.08
-
EasyConfig OpenMM-7.7.0-cpeCray-21.12.eb, will build OpenMM/7.7.0-cpeCray-21.12
-
EasyConfig OpenMM-7.7.0-cpeGNU-21.12.eb, will build OpenMM/7.7.0-cpeGNU-21.12
Technical documentation
General information
OpenMM is a high-performance toolkit for molecular simulation. You can use it as an application, a library, or a flexible programming environment. It include extensive language bindings for Python, C, C++, and Fortran.
EasyBuild
Version 7.5.1 for CPE GNU 21.08
- The EasyConfig is derived from the EasyBuilders one
- Include a patch to fix problem when building with Doxygen 1.9 used in
buildtools
Version 7.5.1 for CPE Cray 21.08
One of the test fail (segfault), be aware of it if you are using this version.
- The EasyConfig is derived from the EasyBuilders one
- Include a patch to fix problem when building with Doxygen 1.9 used in
buildtools