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Numerical analysis of the potentials

MagicTools has several procedures performing simple analysis of the effective potentials resulted from MagiC core:
[TotalPots]TotalPots returns a set of total potentials,where the electrostatic interactions are included into the short-range intermolecular potentials.
[GetOptEpsilon]GetOptEpsilon calculates the optimal value of dielectric permittivity which provides fastest decay of short-range intermolecular potentials at their tail.
[PotsEpsCorrection]PotsEpsCorrection creates a new set of potentials, where all non-bonded short range potentials are corrected to correspond to the new value of dielectric permittivity.
[PotsPressCorr]PotsPressCorr creates a new set of potentials, where all non-bonded short range potentials get added a decaying linear term, which suppose to improve total pressure in the target system.



Alexander Lyubartsev 2016-05-03