On the suitability of semiempirical calculations as sources of force field parameters.
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.
Alemán
C
C
Departament de Bioquímica i Fisiologia, Facultat de Química, Universitat de Barcelona, Spain.
Orozco
M
M
D008432:Mathematical Computing; D015394:Molecular Structure; D011789:Quantum Theory