PotsEpsCorrection(pots, eps_old, eps_new, mcmfile=None)

Creates a new set of potentials, where intermolecular potentials of the given DFset are adjusted to the new value of the dielectric permittivity according to eq.. Intramolecular (bond) potentials are kept untouched.

pots*

- set of effective potentials without electrostatic contributions, as provided by MagiC.Core

eps_old*

- original value of the dielectric permittivity used in inverse MC calculation (mandatory argument)

eps_new*

- new value of dielectric permittivity.

mcmfile

- molecular topology files, required to read charges of atom-types, e.g. ['Na.mcm', 'Cl.mcm']

Example:
newpots=MT.PotsEpsCorrection(Pots, eps_old=70, eps_new=100, mcmfile='dmpc.mcm')