An investigation of alkane conformations based on the ABEEM/MM model

Abstract

Parameterization and testing of the ABEEM/MM fluctuating charge force field for alkane molecules are described. Torsional and van der Waals parameters of the ABEEM/MM potential were determined by fitting to experimental data and molecular dynamics modeling in bulk. The overall RMS error calculated from this potential for conformational energies and rotational barriers of 13 alkane molecules is 0.21 kcal/mol. The obtained results for molecular structures from this model are also demonstrated to well match the experimental or ab initio data. Average errors in comparison with experimental data of five pure alkane liquids are 1.01% for heat of vaporization.