Dear community,

I use the Boltzmann inversion script V3.3. But I have problem about fitting the RDF of non bond interaction after I calculate 70 iterations. The target g(r) should be 0 in the range of small radius. My work do not fit well in this range of non bond interaction as figure.

I guess the problem is that the PMF at small radius of target g(r) empty (I guess is because ln0 is not exist or is infinity while g(r) at small radius is zero) and further cause bad-fitting of non bond interaction. So I want to set target g(r) at small radius as very small value to avoid this, do anyone know where I can do such modification in the script?

Best regards,

Leo Tai