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.
