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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