Automatic atom type and bond type perception in molecular mechanical calculations.
In molecular mechanics (MM) studies, atom types and/or bond types of molecules are needed to determine prior to energy calculations. We present here an automatic 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. The algorithms have been implemented in a new module of the AMBER packages. This auxiliary module, antechamber (roughly meaning "before AMBER"), can be applied to generate necessary inputs of leap-the AMBER program to generate topologies for minimization, molecular dynamics, etc., for most organic molecules. The algorithms behind the manipulations may be useful for other molecular mechanical packages as well as applications that need to designate atom types and bond types.
Wang
Junmei
J
College of Chemistry, Peking University, Beijing 100871, China. jwang@encysive.com
Wang
Wei
W
Kollman
Peter A
PA
Case
David A
DA
D000465:Algorithms; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*
D009930:Organic Chemicals