Can I visualize molecular vibrations in Maestro?

Yes, you can animate vibrational modes that come from Jaguar, QSite or MacroModel.

With MacroModel you can use the VIBR feature for smaller molecules or the VBR2 feature for larger molecules. By default, VIBR selects the first five non-trivial modes for animation, with five frames per quarter vibration cycle. The vibrational modes can be visualized in Maestro using the ePlayer, in loop mode. Example job files can be found in the distribution at $SCHRODINGER/macromodel-vversion/samples/Examples/vibr* and vbr2*.

With Jaguar or QSite, you can perform a vibrational frequency calculation and view the animated normal modes in Maestro. When the frequency job is incorporated, click the V button in the Title column of the Project Table to open the Vibrations panel and animate the modes. An example is given in the Jaguar Quick Start Guide. If the frequency job was not incorporated, you can import the Maestro output file, then choose Table → Import → Vibrational Data in the Project Table panel to add the vibrational data (.vib file) to the imported entry.

Keywords: vibration, infrared

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