Performes a torsion scan for a defined dihedral using MacroModel and returns the energy profile.
To define the dihedral, a smarts pattern shared by the submitted structures must be supplied, as well as 4 smarts index that define the dihedral within the supplied pattern. (Please note the SMARTS Index Identifier panel in Maestro to get the index numbers for a smarts pattern)
Notes to the energy plot:
- The y-axis is adjusted to the maximum of all included structures to allow a direct comparison of energies.
Input:
- argument 1,SMARTS pattern, e.g., -smarts 'CC(O)c1cc(O)c(O)cc1'
- argument 2, SMARTS index, e.g., -index '5,4,2,1'
- argument 3, coordinate scan start, stop and step size,
e.g., -coordinate_scan_settings '0,360,10'
Output:
- plot of energies
- 2D structure with highlighted smarts patter and dihedral
Workflow
Torsion_profiles
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Created with KNIME Analytics Platform version 4.5.1
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