The effective fragment potential (EFP) method is described and its capabilities illustrated using several applications. The original method, EFP1, was primarily developed to describe aqueous solvation, by representing Coulombic, induction and repulsive interactions via one-electron terms in the ab initio Hamiltonian. It is demonstrated, using water clusters, the Menshutkin reaction and the glyc...

In this work, the partition method introduced by Carvalho and Melo was used to study the complex between Cucurbita maxima trypsin inhibitor (CMTI-I) and glycerol at the AM1 level. An effective potential, combining non-bonding and polarization plus charge transfer (PLCT) terms, was introduced to evaluate the magnitude of the interaction between each amino acid and the ligand. In this case study,...

It is found that the position of the first minimum of the Wills-Harrison effective pair potential in the liquid Ni very slightly depends on the probability that not only the diagonal d-d couplings between two atoms are possible. This result denotes that the account of the non-diagonal couplings is not such important for the liquid Ni as for both the liquid Fe and liquid Co.

A new effective pair potential model is proposed for computer simulations of liquid methylene fluoride and used in Monte Carlo simulations on the isothermal-isobaric ensemble at two different temperatures. The new model is able to reproduce the thermodynamic ~internal energy, density, heat capacity, vapor-liquid equilibrium! and structural ~neutron diffraction data! properties of liquid methyle...

A variational theory (VT), in which the potential energy of a real system is evaluated relative to the hard-sphere system, has been used to investigate the medium’s effects on the pair potential parameters. By adding the medium’s effects to the isolated pair potential, the concept of an ‘‘effective pair potential’’ (EPP) has been introduced. The advantage of such a potential (EPP) over the isol...

Solutions of interacting linear polymers are mapped onto a system of "soft" spherical particles interacting via an effective pair potential. This coarse-graining reduces the individual monomer-level description to a problem involving only the center of mass (c.m.) of the polymer coils. The effective pair potentials are derived by inverting the c.m. pair distribution function, generated in Monte...

Computer simulation techniques are employed to obtain binding energies of 2,3 and 4 vacancy clusters in a -iron using the Finnis Sinclair many body potential. The results are compared with earlier pair potential calculations. The many body potential is found to be quite successful in simulating vacancy clusters