Restrained electrostatic potential

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... 

The second term in Equation 1, , involves carrying out a Poisson-Boltzmann calculation and evaluating the exposed surface area of all atoms for all the snapshots for C, M, and L. Currently, we use Hartree-Fock (HF)/6-31G restrained electrostatic potential (RESP)13 charges and PARSE14 radii for the PB calculation within DELPHI15 and the program... 

J. M. Wang, P. Cieplak, and P. A. Kollmann, How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules J. Comput. Chem. 21, 1049 1074 (2000). 

Direct comparison of force fields to benchmark-quality CCSD(T) energies is complicated by the fact that most standard, workhorse force fields do not include polarization terms. This leads to errors, but these errors can be partially compensated by other errors. Hence, a force field that compares poorly to CCSD(T) benchmarks for a set of van der Waals dimers may still perform fairly well for condensed-phase properties, due to error cancellation. This is the rationale for obtaining atomic charges in the AMBER force field using restrained electrostatic potential (RESP) fitting (Bayly, 1993) to modest-quality Hartree-Fock/6-31G quantum chemical computations this method tends to overestimate dipole moments, but this is considered beneficial for simulations in water, to approximately cancel errors from neglecting polarization effects... 

Zeng, J., Duan, L, Zhang, J. Z. H., and Mei, Y. (2013a). A numerically stable restrained electrostatic potential charge fitting method, Joumai of Computationai Chemistry 34,10, pp. 847-853. 

Does a Restrained Electrostatic Potential (RESP) Model Perform in Calculating Conformational Energies of Organic and Biological Molecules ... 

DMA = distributed multipole analysis ESP = electrostatic potential GAPT = generalized atomic polar tensor NAP = natural atomic population NMB = natural minimal basis NRB = natural Rydberg basis OMM = overlap multipole moments PEOE = partial equalization of orbital electronegativities RESP = restrained electrostatic potential. 

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