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NLOPredict is a nonlinear optical prediction and data analysis program developed as a plug-in to UCSF Chimera. Nonlinear optical measurements can yield information about the orientation of molecules at surfaces and interfaces. Identical molecules in different orientations will result in drastically different measured nonlinear optical values. NLOPredict gives a rapid means of predicting and visualizing the nonlinear optical response in any molecular orientation. Coupling the predictive power with measurements of real samples results in a way to determine of molecular orientation.

NLOPredict is a collaboration between the lab of Prof. Garth Simpson at Purdue University and the Scientific Data Analysis Lab, a Pervasive Technology Lab of Indiana University.

Video Preview

See NLOPredict in action before trying it out. Right-click and save this video preview. Quicktime is recommended for playback.


  • UCSF Chimera must be downloaded and installed first. The NLOPredict plugin requires Chimera version 1.2470 or later. (For those who have earlier versions, you can contact us and we might be able to help).
  • NLOPredict must be installed from Chimera using this bootstrap installer script. Right-click the link and save the "" file to your computer.
  • Run Chimera. From the menu bar select "File -> Open...". Assert that "File Type:" is set to either "all (guess type)" or "Python". Navigate and open the "" file you saved to your computer.
  • You will be prompted by a few dialogs, then installation will continue.
  • After notification of installation success the "NLOPredict" plugin will be available from the menubar under, "Tools -> Indiana/Purdue -> NLOPredict".

Example files

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