Abuses of Molecular Mechanics:: Pitfalls to Avoid

• Kenny Lipkowitz ^[1]
  1. [1] Purdue University

     Purdue University

     Township of Wabash, Estados Unidos

     
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 72, Nº 12 (December), 1995, págs. 1070-1075
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • A tutorial on common pitfalls to avoid when using molecular mechanics is presented. The author divides these problems into those derived from the software like using inadequate potential functions, poor parameters, wrong optimizers, and those originating from the scientist who introduces computational artifacts and improperly compares or interprets results.