Molexim – A Molecular Mechanics Simulation of Steric Energy in OpenGL

A. Irimia (USA)

Keywords

Dynamic Modeling, Bond Graph Modeling

Abstract

MOLEXIM is a molecular simulation program created using OpenGL and C++ with the purpose of offering an accurate simulation of steric energy conditions for a number of compounds of greater industrial and scientific interest. Studying steric energy conditions using a molecular mechanics model can be a difficult task because of the numerical complexity and large number of variables. The user interface of the program offers visual representations of molecules in addition to graphs displaying steric energy values. User interaction is provided through the ability to adjust the values of several factors involved in the scenarios while the data obtained can be stored in output files for further study. MOLEXIM can be a useful teaching tool for university-level Physical Chemistry courses as well as for any study of steric energy in general.

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