OpenSMOG history
Updates
- 1.2.beta
- Added support for custom dihedral potentials.
- Bug fix related to the use of periodic boundary conditions. PBC were not being applied for native contacts. Issue has been resolved.
- Bug fix when using multiple atom types in a molecule with multiplicity greater than 1 (as listed in top file under system). This issue could not occur with files directly generated with SMOG 2, but customized models could have been affected.
- 1.1.1
- Simplified handling of energy minimization steps
- Introduced modifications to ensure compatibility with OpenMM 7.7.0
- Introduced changes to reporters to ensure consistent units
- Introduced changes to splash message
- Improved accessibility of help option
- Allow static cutoffs to be defined by SMOG 2 XML files
- Added support for additional integrators
- Added more error messaging to catch common user mistakes
- Integrated OpenSMOG-check within OpenSMOG distribution
- 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.
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