Abuses of molecular mechanics - Pitfalls to avoid

Molecular mechanics has evolved rapidly as a reliable computational tool for determining molecular structures and energies. Many assumptions and approximations are made in molecular mechanics which most users are not aware of. What once was in the hands of experts who understood these assumptions and who were cognizant of the limitations of the theories, is now made available for the everyday consumer who is prone to making errors and falling into computational pitfalls. This tutorial addresses these problems. When used properly molecular mechanics is a very powerful predictive tool. It is the author's hope that by bringing these common errors and pitfalls to the fore many novice and unwary users will avoid common traps that would otherwise jeopardize their results.