An improved torsional force field for cis-enol malonaldehyde

作者：Kurokawa Yoshihiko; Kojima Hidekazu; Yamada Atsushi; Okazaki Susumu^*

来源：Molecular Simulation, 2012, 38(5): 442-447.

DOI：10.1080/08927022.2011.566609

• malonaldehyde
• torsional potential energy surface
• ab initio molecular orbital calculation
• force field

An improved torsional force field for cis-enol malonaldehyde is presented. First, the conformational potential energy has been calculated by ab initio method at MP2/6-31G** level as a function of two torsional angles around C-C and C-O single bonds. Then, the calculated 2D potential energy surface has been fitted to a potential function, where cross terms of the two dihedrals are added to the ordinary single cosine terms of the optimised potentials for liquid simulations all atom (OPLS-aa) type. The optimised function excellently reproduces the energies with the standard deviation as small as 1.9 kJ/mol. The function may be used easily in the molecular dynamics calculation.

• 出版日期2012