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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:

eb <easyconfig> -r
To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider OpenMM/<version>.

EasyConfig:

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