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Torsion_profiles

Schrodinger MacroModel LigPrep
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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

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