COSMOconf 4.3 released

Revised templates

  • The Job Definition templates of the most important COSMOtherm levels have been revised
  • The corresponding sub-option of the pull down menu holds all templates
    recommended for the COSMOtherm conformer generation
  • All former templates can be found in a separate Archive

 

Improved workflow

  • Two conformers generators are used in combination to provide a more complete starting set
  • The limit of 10 conformations per set has been replaced by a meaningful energy threshold
  • A new clustering procedure selects energetically favored structurally divers conformers
  • The final conformer sets are composed by the CONF_SELECT method which
    is creating the smallest possible subset without loss of accuracy of the COSMOtherm predictions

 

User defined start rotamers/conformers

  • The new builder feature allows for the user-defined creation of rotamers.
    The combination of the user-defined rotation angles will be used to create
    the start set of the COSMOconf job.

 

Fixes and general improvements

  • The scripts for the submission on external machines have been revised and improved
  • A number of smaller bugs have been removed

 

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