Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization.


The popular AMBER force-field has been extended to provide an accurate description of large and flexible nitroxide free-radicals in condensed phases. New atom types have been included, and relevant parameters have been fitted based on geometries, vibrational frequencies and potential energy surfaces computed at the DFT level for several different classes of… (More)
DOI: 10.1039/c001481h