Partial Atomic Charge Derivation
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Transferrable Partial Atomic Charge Model - up to 4 bonds (TPACM4)






Download Partial Charge for Linux environment.
           
Sample File  A set of 6 nucleic bases.   How to use TPACM4 tool.


Training Set.   Look Up Table of Atomtype   Look Up Table of Charge    PDB FILE FORMAT
Charge Derivation
                                          Formal Charge    

           Input PDB file


For submitting a job using a self drawn chemical structure Click Here and follow the instructions given.

References :

G. Mukherjee, N. Patra, P. Barua and B. Jayaram, "A Fast empirical GAFF compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targets (TPACM4)", J. Comput. Chem.,, 2011, 32, 893-907.
http://onlinelibrary.wiley.com/doi/10.1002/jcc.21671/abstract
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