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NLOPredict is a nonlinear optical prediction and data analysis tool. Currently, it is implemented as a plugin for the UCSF CHIMERA molecular modeling system. Nonlinear optical measurements can yield information about the structure of crystals, the orientation of molecules at surfaces and interfaces, and materials design properties. Identical molecules in different arrangements will result in drastically different measured nonlinear optical properties. NLOPredict provides a rapid means of predicting and visualizing the polarization-dependent nonlinear optical responses of individual molecules, biopolymers, biopolymer assemblies, and crystals as a function of orientation. The software package is designed to bridge quantum chemical calculations of molecular properties with experimental laboratory-frame measurements.

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.


We provide a compressed source file of the NLOPredict plugin for UCSF Chimera. To use it, you'll need to download/install UCSF CHIMERA.

Download the NLOPredict and uncompress it into one of your own local directories (e.g. .../my-plugins). This will create a NLOPredict subdirectory.

Start Chimera. Go to the Favorites menu and select Preferences. Select the Tools category in the top left of the Preferences window. Click the Add button and select the directory that contains the NLOPredict directory (e.g. .../my-plugins ; not the NLOPredict directory itself). Then, you should see in the Chimera main menu: Tools -> Indiana/Purdue -> NLOPredict

NOTE: Using the new OSX Aqua Chimera, the NLOPredict menubar will appear at the very top of the screen whenever the NLOPredict GUI was most recently given focus. (Eventually, we may display the NLOPredict menubar inside the GUI itself, as it was originally).

Unit Sphere Representation Jan. 2011

We are working on implementing the vector sphere representation of the first hyperpolarizability tensor. This model provides more information than the ellipsoid model and was developed by A. Tuer, et al. (J. Comput. Chem. 2010)

Web Log Dec. 2010

NLOPredict now has a wordpress web log maintained by one of the developers. NLOPredict Web Log

Example files