TotalPots(pots, eps, mcmfile=None)

Creates a set of total potentials by adding electrostatic interactions to a short-range potential.

$$U_{tot}=U_{sr}+\frac{q_i*q_j}{4\pi \epsilon \epsilon_0 r_{ij}}$$ (2)

Electrostatic part is only applied to the intermolecular potentials, while bond potentials (both pairwise and angular) will be kept the same.

pots*

- list of potentials (mandatory argument)

eps*

- dielectric permittivity $\epsilon$ of implicit solvent used in inverse Monte-Carlo simulation (mandatory argument).

mcmfile

- molecular description file (or list of files) providing charges for bead/CG-atom types. Required if the potential was read from [RDFnPOT].pot file rather than from MagiC core [.out]log file.

Example:
Pots=MagicTools.ReadPot('03.magic.i010.pot') - import potentials.
TotalPots=MagicTools.TotalPots(Pots, eps=70.0, mcmfile='dmpc_NM.CG.mcm'))
Create total potentials and store it in the variable TotalPots.