NLOPredict

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 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 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.