Calculation and display of electrostatic potentials.
A general methodology is developed for incorporating accurate electrostatic information from ab initio molecular orbital calculations into molecular mechanics calculations. Examples are given of the method applied to simple aromatic organic molecules. A program has been developed for displaying the results of the ab initio calculations on a Silicon Graphics workstation. The technique developed here provides an alternative method for including electrostatic interactions in molecular mechanics calculations and is compared with other methods for determining atomic charges.
Kendrick
J
J
Wilton Materials Research Centre, Middlesbrough, UK.
Fox
M
M
D003196:Computer Graphics; D003198:Computer Simulation; D004563:Electrochemistry; D006838:Hydrocarbons / Q000737:chemistry*
D006838:Hydrocarbons