MOPETE -98

Program developed by F. Javier Luque and Modesto Orozco.

MOPETE is designed to compute the interaction energy between an interacting system and a probe particle or molecule. The charge distribution of the interacting system can be treated classically or quantum-mechanically. In the former case it is described by means of a set of point atomic charges, while in the quantum-mechanical representation the electron charge distribution is expressed in terms of the density matrix built up from the electronic wave function and of the nuclear charges of atoms. The charge distribution of the probe system is always represented classically.

The total interaction energy is decomposed into electrostatic, polarization and van der Waals. The electrostatic interaction is defined as the MEP, the polarization contribution is determined using a perturbational expression, and the van der Waals energy is determined following an empirical 6-12 expression. (1-5) The corresponding potential energy functions available in MOPETE are:

  • Molecular Electrostatic Potential (MEP)
  • Molecular Electrostatic Potential with polarization (MEPp)
  • Molecular Interaction Potential (MIP)
  • Molecular Interaction Potential with polarization (MIPp)
  • Generalized Molecular Interaction Potential (GMIP)
  • Molecular Solvation Potential (MSP)

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2004. Molecular Modelling & Bioinformatics Unit. IRB Barcelona & University of Barcelona