On the suitability of semiempirical calculations as sources of force field parameters

C Alemán; M Orozco

doi:10.1007/BF00125943

On the suitability of semiempirical calculations as sources of force field parameters

J Comput Aided Mol Des. 1992 Aug;6(4):331-48. doi: 10.1007/BF00125943.

Authors

C Alemán¹, M Orozco

Affiliation

¹ Departament de Bioquímica i Fisiologia, Facultat de Química, Universitat de Barcelona, Spain.

PMID: 1403027
DOI: 10.1007/BF00125943

Abstract

The suitability of Dewar's Hamiltonians as a source of bonded force field parameters is explored from the comparison analysis between up to 270 semiempirically derived force field parameters and experimentally derived values reported in some of the most popular force fields. From the statistical analysis of the results, some general conclusions about the semiempirical parametrization are formulated.

MeSH terms

Mathematical Computing*
Molecular Structure*
Quantum Theory