Automatic atom type and bond type perception in molecular mechanical calculations.
作者： Junmei Wang , Wei Wang , Peter A. Kollman , David A. Case
DOI: 10.1016/J.JMGM.2005.12.005
关键词: Minification 、 Type (model theory) 、 Atom (order theory) 、 Computational chemistry 、 Antechamber 、 Topology 、 Hydrogen bond 、 Molecular dynamics 、 Molecule 、 Chemistry 、 Network topology
摘要: … may be needed to precisely define atom types … BCC parameters are both atom and bond type dependent, one needs to recognize both atom types and bond types to generate AM1-BCC …
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