ChemistryComputer ScienceMedicine

Automatic atom type and bond type perception in molecular mechanical calculations.

Junmei Wang, Wei Wang, P. Kollman, D. Case

2006.10.1JOURNAL OF MOLECULAR GRAPHICS & MODELLING

DOI: 10.1016/j.jmgm.2005.12.005

tlooto Summary

Anautomatic algorithm of perceiving atom types that are defined in a description table, and an automatic algorithm of assigning bond types just based on atomic connectivity are presented.

Abstract

Abstract is not available.

Citation format

WANG, Junmei, et al. Automatic atom type and bond type perception in molecular mechanical calculations. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2006, 25 2: 247–60.