Visualization of vibrational spectra based on expanded moment of Inertia Tensor

Abstract

Expanded Moment of Inertia Tensor (EMIT) is a non-Hessian-based method to evaluate a set of the normal coordinates, utilizing to calculate vibrational spectra from the molecular dynamics simulation data. Unlike the traditional moment of inertia tensor, the EMIT method constructs an atomic moment of inertia tensor situated on an individual atom in the molecule. Unfortunately, the results obtained from EMITare too complicated to visualize by naked eyes, a user-friendly visualization program is needed. In this work, we have developed a program called “EMIT Studio”, written in C++ and OpenGL Library, to visualize atomic displacement vectors, molecular normal modes, and vibrational spectra. The program helps the users to understand the results obtained from EMITcalculation effectively. Moreover, the EMIT Studio can be applied to complex and large molecules.