VALIDATION OF THE GENERAL-PURPOSE QUANTA(R)3.2/CHARMM(R) FORCE-FIELD

An evaluation of the CHARMm force field for small molecules is described. Using different force field conditions and computational techniques, a wide variety of compounds are analyzed. rms deviations of Cartesian coordinates for 49 diverse organic molecules taken from the Cambridge Crystallographic Data Base and internal coordinate geometries for 28 other molecules are reported. Results are described with different dielectrics, dihedral constraints, and crystal packing to allow analysis of deviations from experimental data and give precise statements of the reliability of the parameters used in the force field. Torsional barriers (rms = 0.4) and conformational energy differences (rms = 0.4) are examined and comparisons made to other force fields such as MM2, Tripos, and DREIDING. The results confirm that CHARMm is an internally consistent all purpose force field with energy terms for bonds, angles, dihedrals, and out-of-plane motions, as well as nonbonded electrostatic and van der Waals interactions. Reported CHARMm results (rms = 0.006 angstrom for bonds, rms = 1.37-degrees for angles, and rms = 3.2-degrees for dihedrals) are in excellent agreement with high quality electron diffraction data.