An improved torsional force field for cis-enol malonaldehyde

@inproceedings{Kurokawa2012AnIT,
  title={An improved torsional force field for cis-enol malonaldehyde},
  author={Yoshihiko Kurokawa and Hidekazu Kojima and Atsushi Yamada and Susumu Okazaki},
  year={2012}
}
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… CONTINUE READING