OpenSMOG with SMOG 2

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 SMOG models. Essentially, any pair-wise potential energy function may be used for native contacts (v1.0 and later) and nonbonded parameters (v1.1 and later). Future releases are planned that will allow for additional customizations.

Documentation and Download

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

OpenSMOG v1.3 is now available! For best performance, use with SMOG v2.6.

OpenSMOG may be downloaded in the following ways:

• Conda
• PIP
• Docker - Also contains SMOG 2.
• GitHub

This resource is provided by the Center for Theoretical Biological Physics.
Please direct questions and comments to info@smog-server.org.
Page created and maintained by Jeff Noel and Paul Whitford