Prof. Dr. Ademir Camargo

gqteaWinToga is a comprehensive molecular analysis package developed by the Theoretical and Structural Chemistry Group at the State University of Goiás. Designed for research and advanced teaching in computational chemistry and molecular dynamics, the program provides an integrated environment for molecular analysis, structure visualization, trajectory processing, and computational input generation. The package brings together a broad range of tools for the study of molecular systems. Its main features include 3D molecular visualization, coordinate conversion across common chemical file formats, and detailed structural analyses, including bond lengths, bond angles, dihedral angles, and hydrogen-bond calculations. In addition, gqteaWinToga supports the preparation of CPMD input files for wavefunction optimization, equilibration, and simulations using both Car-Parrinello molecular dynamics and Born-Oppenheimer molecular dynamics. For excited-state and reactive dynamics, the program also provides utilities for constructing surface-hopping input files and preparing collision-simulation setups. It includes practical tools for selecting specific frames from molecular dynamics trajectories, plotting CPMD energy outputs, and evaluating key statistical and dynamical properties, including the radial distribution function, residence times in defined spatial regions, time-correlation functions, power spectral densities, and classical rate constants. To facilitate model construction for simulations, gqteaWinToga also offers resources for generating solvent boxes, single-solute solute-solvent systems, and mixed solvent/solute boxes. By combining visualization, input generation, and advanced analysis in a single framework, gqteaWinToga serves as a versatile platform for computational studies of molecular structure, dynamics, and reactivity.