QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: narin on August 31, 2020, 06:25

Title: How to calculate the electrostatic potential in ATK?
Post by: narin on August 31, 2020, 06:25

Hi all,

I'm using PyMol to calculate the electrostatic potential of molecules using APBS (Adaptive Poisson Boltzmann Solver). Its results show the electrostatic potential of the surface of a molecule. What is the equivalent analysis  to use in ATK? I checked the manual and there are several alternatives such as  ElectrostaticDifferencePotential(), EffectivePotential() and ChemicalPotential(), etc. Which of these analysis in ATK is the equivalent of the result of APBS (elecrostatic potential)?

Additional question: Is there an analysis in ATK to calculate the strength of atomic bond between two atoms in a molecule?

Thanks.
Narin