Potential-derived charges

Ferenczy G G, C A Reynolds and W G Richards 1990. Semi-Empirical AMI Electrostatic Potentials and AMI Electrostatic Potential Derived Charges - A Comparison with Ah Initio Values. Journal of Computational Chemistry 11 159-169. 

Electrostatic potential-derived charges using the CHelpG scheme of Breneman (keyword Pop=CHelpG)... 

Electrostatic potential-derived charges assign point charges to fit the computed electrostatic potential at a number of points on or near the van der Waals surface. This sort of analysis is commonly used to create input charges for molecular mechanics calculation. 

Edit Output File icon xlix effective core potentials 101 electron affinity 142 electron correlation 6, 114,118 electron density 165 electron spin 259 electronic structure theory 3 electrostatic potential-derived charges CHelpG 196... 

Reynolds CA, Ferenczy GG, Richards WG (1992) Methods for determining the reliability of semiempirical electrostatic potentials and potential derived charges. Theochem J Mol Struct 88,... 

Ferenczy, G. G., C. A. Reynolds, and W. G. Richards. 1990. Semiempirical AMI Electrostatic Potentials and AMI Electrostatic Potential Derived Charges A Comparison with ab initio Values. J. Comp. Chem. 11, 159. 

Henchman, R.H., Essex, J.W., Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response, J. Comput. Chem. 1999, 20, 499-510... 

K. M. Merz, Analysis of a large database of electrostatic potential derived charges,... 

Tab. 1.3 Comparison between different sets of atomic point charges for a zwitterionic Gly-Ala dipeptide in aqueous solution. D-RESP electrostatic potential derived charges [12] fitted to all 36 configurations. Hirshfeld average value of the Hirshfeld charges [89c] along the full trajectory, Amber AMBER 1995 force field [86], Gromos GROMOS96 force field [85], The charges of equivalent atoms are imposed to be equal.

A comparative analysis between different types of charge partition schemes revealed that potential-derived charges had the largest differences from all other sets considered (Wiberg and... 

Tel. 518-276-2678, e-mail breneman quant.chem.rpi.edu Computes electrostatic potential-derived charges from ab initio wavefunctions generated by one of the Gaussian 86/88/90 packages. This program is a modification of CHELP by Dr. Lisa E. Chirlian and Dr. Michelle M. Francl. UNIX and VMS machines. 

Tel. 412-621-2050, fax 412-621-3563, e-mail info gaussian.com Gaussian 92. Ab initio molecular orbital calculations (Hartree-Fock, Direct HF, Moller-Plesset, Cl, Reaction Field Theory, electrostatic potential-derived charges, vibrational frequencies, etc.). Input and output of molecular structures in formats of many other molecular modeling systems. Browse for archival storage of computed results. VAX, Cray, DEC-RISC (Ultrix), Fujitsu (UXP/M), Kubota, IBM RS/6000, Multiflow, Silicon Graphics, Sun, and other versions. Gaussian 90 for Convex, FPS-500, Fujitsu (MSP), IBM (VM, MVS), HP-700, and NEC SX/3 systems. 

P. Cieplak and P. Kollman, /. Comput. Chem., 12, 1232-1236 (1991). On the Use of Electrostatic Potential Derived Charges in Molecular Mechanics Force Field. The Relative Solvation Free Energy of Cis- and Tri2ws-N-Methyl-Acetamide. 

Dependence of the Electrostatic Potential-Derived Charges of Dopamine Ramifications in Molecular Mechanics Force Field Calculation in the Gas Phase and Aqueous Solution. 

Potential Derived Charges in Molecular Mechanics Force Fields Relative Solvation Free Energy of cis- and fra s-N-Methylacetamide. 

J. P. Ritchie and A. S. Copenhaver, J. Comput. Chem., 16, 777 (1995). Comparison of Potential-Derived Charge and Atomic Multipole Models in Calculating Electrostatic Potentials and Energies of Some Nucleic Acid Bases and Pairs. 

T. R. Stouch and D. E. Williams, J. Comput. Chem., 13, 622 (1992). Conformational Dependence of Electrostatic Potential Derived Charges of a Lipid Headgroup Glycerylphosphorylcholine. 

Ferenczy GG, Reynolds CA, Richards WG. Semiempirical AMI electrostatic potentials and AMI electrostatic potential derived charges a comparison with ab initio values. J Comput Chem 1990 11 159-169. 

Electrostatic potential-derived charges While net atomic charges q are not rigorously defined quantum mechanical properties they can be derived by fitting the classical electrostatic potential due to the charges q to the rigorously defined quantum mechanical electrostatic potential. 

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