Automatic atom type and bond type perception in molecular mechanical calculations

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Atom (system on chip)Type (biology)MinificationComputer scienceMoleculeMolecular dynamicsBond energyAlgorithmChemistryComputational chemistryChemical physicsTopology (electrical circuits)PhysicsQuantum mechanicsMathematicsCombinatoricsParallel computingProgramming language

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Publication Info

Year: 2006
Type: article
Volume: 25
Issue: 2
Pages: 247-260
Citations: 5361
Access: Closed

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APA Style

                            
                                
                                    Junmei Wang, 
                                
                                    Wei Wang, 
                                
                                    Peter A. Kollman
                                
                                et al.
                            
                            (2006). 
                            Automatic atom type and bond type perception in molecular mechanical calculations. 
                            Journal of Molecular Graphics and Modelling
                            , 25
                            (2)
                            , 247-260.
                            https://doi.org/10.1016/j.jmgm.2005.12.005
                        

Identifiers

DOI: 10.1016/j.jmgm.2005.12.005

Automatic atom type and bond type perception in molecular mechanical calculations

Keywords

Affiliated Institutions

Related Publications

Chemisorption bonding, site preference, and chain formation at the K/Si(001)<i>2×1</i>interface

Calculation of the average properties of atoms in molecules. II

Development and testing of a general amber force field

Relativistic effects in <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potential studies of heavy metal compounds. Application to HgCl2, AuCl, and PtH

Improved <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials for molecular calculations

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