Most molecular dynamics simulations are carried out using isotropic atom-atom potentials to model non-bonded interactions. Such potentials can be insufficient to accurately model a variety of physical properties present in biologically relevant molecules. A proper description of the anisotropy of the electrostatic interactions is of particular importance, as it directly affects a variety of structural properties such as hydrogen bonding and radial distribution functions. We have recently added anisotropic electrostatic terms to the CHARMM potential energy function. Our efficient implementation allows the inclusion of arbitrary order point multipoles into CHARMM molecular dynamics simulations. We present implementation specific details, and initial calculations made possible by this work.

Efficient arbitrary order implementation of anisotropic electrostatic interactions in the CHARMM simulation package

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.