Transferable Intermolecular Potentials

Alper H E and R M Levy 1989. Computer Simulations of the Dielectric Properties of Water - Studies of the Simple Point-Charge and Transferable Intermolecular Potential Models. Journal of Chemical Physics 91 1242-1251. 

Warren GL, Patel S (2007) Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water an assessment of simulation methodology and force field performance and transferability. J Chem Phys 127(6) 064509... 

W. L. Jorgensen, Transferable intermolecular potential functions for water, alcohols, and... 

Jorgensen and col. extended their TIPS (Transferable Intermolecular Potentials for Simulations) [120- 122] to several organic liquids. More recently, they developed a new generation of "effective" potentials, which received the denomination of OPLS (Optimized Potentials for Liquid Simulations) [123-127], The standard OPLS philosophy can be summarized in the following three points 1) to keep the form of the potentials simply and easy to evaluate, 2) to include as few new parameters as possible, 3) to produce structural and thermodynamic properties in reasonable accord with experiment. 

TIPnP Transferable intermolecular potentials n point charge water model... 

D.C. Sorescu, B.M. Rice, D.L. Thompson, Molecular Packing and NPT-Molecular Dynamics Investigation of the Transferability of the RDX Intermolecular Potential to 2,4,6,8,10,12-Hexanitrohexaazaisowurtzitane, J. Phys Chem B, 102 (1998) 948-952. ibid A Transferable Intermolecular Potential for Nitramine Crystals J. Phys Chem A, 102 (1998) 8386-8392. ibid Theoretical Studies of the Hydrostatic Compression of RDX, HMX, HNIW, and PETN Crystals, J. Phys Chem B, 103 (1999) 6783-6790. 

W.L. Jorgensen, Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers, application to liquid water, J. Am. Chem. Soc. 103 (1981) 335. 

TIP3P Transferable intermolecular potential with three points... 

W. L. Jorgensen, J. Am. Chem. Soc., 103, 335 (1981). Transferable Intermolecular Potential for Water, Alcohols, and Ethers. Application to Liquid Water. 

Chialvo, A. A. Cummings, P. T. (1998) Simple Transferable Intermolecular Potential for... 

Allen MP, Tildesley DJ (1987) Computer Simulation of Liquids. Oxford University Press, New Yoik Alper HE, Levy RM (1989) Computer simulations of the dielectric properties of water Studies of the simple point chaige and transferable intermolecular potential models. J ChemPhys 91 1242-1251 Balbuena PB, Johnson KP, Rossky PJ (1996a) Molecular dynamics simulation of electrolyte solutions in ambient and supercritical water. 1. Ion solvation. J Phys Chem 100 2706-2715 Balbuena PB, John n KP, Rossky PJ (1996b) Molecular dynamics simulation of electrolyte solutions in ambient and supercritical water. 2. Relative acidity of HCl. J Phys Chem 100 2716-2722... 

Water-water potential functions have been reported from different laboratories. The procedure leads either to analytic functions fitted to empirical data, e.g. SPC (single point charge) [19] and TIPS (transferable intermolecular potential functions)... 

TIP3P three-point transferable intermolecular potential model (for water)... 

The use of the HNC approximation to study the equilibrium properties of electrolytes and polar fluids is now widespread. Recent examples are the investigations of multipolar fluids by Fries and Patey (1985), the study of the TIPS (transferable intermolecular potentials) model for water and alkali halides in water by Pettitt and Rossky (1982, 1986), and a central-force model for water by Thuraisingham and Friedman (1983). Studies of the rod-like polyelectrolytes (Bacquet and Rossky, 1984) using the HNC approximation have shown qualitative agreement with Manning s (1969, 1978) counter-ion condensation theory, but some quantitative predictions of the theory are not borne out. In the section on WEAK ELECTROLYTES AND DIPOLAR DUMBBELLS, we discuss the sticky electrolyte model for weak electrolytes and acids, which has also been solved numerically in the HNC approximation (Rasaiah and Lee, 1985a). 

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