ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Atomic multipole moments, calculated from ab initio wave functions, offer an attractive way toward an improvement of the description of electrostatic interactions in force-field programs. Accordingly, we have implemented the formulas for calculation of energies, forces, and torques resulting from the interactions of multipoles up to quadrupole-quadrupole interactions in our force-field program MOMO. The method was successfully applied to various problems, including conformational analysis, hydrogen bonding, and π-π interactions. © 1995 by John Wiley & Sons, Inc.
Additional Material:
9 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540160803
