OpenSMOG and SMOG 2

Simulating SMOG models in OpenMM

Manuscripts   Manual   Force Field Repo   OpenSMOG

Beginning with SMOG v2.4, it is possible to create force fields that are written specifically for use with OpenMM. This is enabled through use of the OpenSMOG module, which is provided by the smog-server team. SMOG 2 and OpenSMOG have been co-designed for integrated use. In addition to allowing for utilization of OpenMM GPU-accelerated libraries, the OpenSMOG option of SMOG 2 allows one to design highly customized force fields. Essentially, any pair-wise potential energy function may be used for native contacts (v1 and later) and nonbonded parameters (v1.0.5 and later). Future releases are planned that will allow for additional customizations.

Documentation

For details on download, installation and usage of OpenSMOG, see the manuscript, SMOG 2 manual or official OpenSMOG documentation.

OPENSMOG-CHECK (test suite)

It is strongly recommended that you verify your installations of OpenSMOG and SMOG2 are compatible. To ensure the two packages are working well together, we have prepared a short set of tests. It is recommended that you also run smog-check, to ensure all aspects of SMOG2 are working properly, in addition to the OpenSMOG-specific features. If you encounter any issues, please let us know.
OpenSMOG Version SMOG 2 Version md5 (.tgz file)
1.1 2.4.2 96b073f91d264d3e060b38a15b4fc89f
1.0.4 2.4.1 d51bbfcae8211ebbdb766f306062726e
beta
Git repository

Usage instructions can be found in the README file.

OpenSMOG Version History

  • 1.1:

    • Support added for custom nonbonded parameters and potentials
    • Support added for use of global constants
    • Improved support for various trajectory file formats
    • Added wrapper for energy minimization
  • 1.0.4:

    • Minor compatibility issues resolved
  • 1.0:

    • Initial release. Support included for custom potentials for contact interactions.

    Please direct questions and comments to info@smog-server.org.
    Page created and maintained by Jeff Noel and Paul Whitford