TotalPots(pots, eps, mcmfile)

Creates a set of total potentials by adding electrostatic contribution to short-range intermolecular potentials.

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

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

pots*

- original set of the short-range potentials

eps*

- relative dielectric permittivity $\epsilon$ of implicit solvent used in inverse Monte-Carlo

mcmfile*

- molecular topology files, required to read the charges of atomic types

Example:
pot_DNA_short = MT.ReadPot('DNA.short.sample.pot', Ucut=100000)
pot_DNA_total = MT.TotalPots(pot_DNA_short, 70.0, mcmfile=['DNA.CG.mcm']