An improved description of the molecular charge density in force fields with atomic multipole moments
✍ Scribed by Uwe Koch; Ernst Egert
- Publisher
- John Wiley and Sons
- Year
- 1995
- Tongue
- English
- Weight
- 620 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
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 T-T interactions. 0 1995 by John Wiley & Sons, Inc. CCC 01 92-8651 I95 1080937-08 'The point charges in MOM0 are the sum of T charges (obtained by T-XF calculation) and u charges (obtained by the Gasteiger-Marsili alg~rithrn'~).