MagicTools has several procedures performing simple analysis and processing of the effective potentials resulted from MagiC core:
- TotalPots
- returns a set of total potentials, where the electrostatic contributions are added to the short-range intermolecular potentials, which are calculated by the MagiC core.
- GetOptEpsilon
- calculates the optimal value of the dielectric
permittivity, which provides the fastest decay of short-range intermolecular potentials in the tail region.
- 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
- 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.
- PotsExtendTailRange
- extend the range of the NB potentials.
- Average
- Averages the given list of RDFs/potentials-sets into a single set of RDFs/potentials.
- DFset.Write
- Writes the set or RDFs/potentials to file.
- SaveDFsAsText
- saves a distribution function from a given
list to a separate text-file for subsequent plotting with external software.
