Abstract
A new treatment is presented for calculating the molecular mechanics intramolecular atom–atom Coulomb potential energy. It is shown that the standard method of only including charge pairs in the 1,4 and higher positions is unphysical, and leads to erratic electrostatic relative energies especially when the atomic charges are allowed to vary during a simulation. The problem is removed with the new scheme that partially also includes 1,2 and 1,3 interactions as needed to balance the charges in the 1,4 positions. A few simple molecules that involve conformation-dependent charges are used to illustrate the advantages of the new procedure.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.