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 related to PBC with non-rectangular boxes. Off-diagonal componenents were previously ignored.
  • 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.
  • Changed default integrator to LangevinMiddle
  • Added wrapper to use new OpenMM 8.1 xtc writer (no need for MDtraj)
  • Added the LangevinMiddleTruncated integrator
  • Added checks for repeated names in OpenSMOG xml files
  • Updated default file names
  • Integrated support for minimization reporters (energy and coordinates)
• 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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