Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers.

ABSTRACT: Within the CHARMM polarizable force field based on the classical Drude oscillator, atomic polarizabilities are derived via fitting to ab initio calculated data on isolated gas phase molecules, with an empirical scaling factor applied to account for differences between the gas and condensed phases. In the development of polarizable models for the ethers, a polarizability scaling factor of 0.7 was previously applied [Vorobyov et al. J Comput Chem 3:1120-1133, 2007]. While the resulting force field models gave good agreement with a variety of experimental data, they systematically underestimated the liquid phase dielectric constants. Here, a new CHARMM polarizable model is developed for the ethers, employing a polarizability scaling factor of 0.85 and including atom-based Thole scale factors

SUBMITTER: Baker CM 

PROVIDER: S-EPMC2818097 | biostudies-literature | 2010 Mar

REPOSITORIES: biostudies-literature