Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule

• DOI: 10.1021/acs.jctc.8b00978
• Publication Date: 2018-11-14T22:24:04Z
• Authors: Akshaya K. Das; Omar N. Demerdash; Teresa Head-Gordon
• Keywords: Force Field

In this work, we have developed an anisotropic polarizable model for the AMOEBA force field that is derived from electrostatic fitting on a gas phase water molecule as primary approach to improve many-body polarization model. We validate our using small large cluster benchmark data sets and ambient liquid properties through comparisons variational energy decomposition analysis breakdown of molecular interactions water–ion trimer systems. find accounting anisotropy single demonstrably improves description in all cases. This study provides proof principle extending protocol developing general purpose other biological material functional groups better describe complex asymmetric environments which accurate models are most needed.