molecular visualization

Calculating Electrostatic Potential ESPmax & ESPmin with Multiwfn and Visualization

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Calculating Electrostatic Potential ESPmax & ESPmin with Multiwfn and Visualization

In the previous article, we discussed that the gas-phase interactions include electrostatic interactions. This tutorial describes the calculation of electrostatic interactions through electrostatic potential, commonly using ESPmax, ESPmin, and the positions of the electrostatic potential surface extrema to analyze reaction/binding sites/molecular polarity (Adv. Energy Mater. 2023, 13, 2300259). This article summarizes the steps for calculating … Read more

How to Calculate the Electrostatic Potential of Molecules Using VASP, Multiwfn, and VMD

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How to Calculate the Electrostatic Potential of Molecules Using VASP, Multiwfn, and VMD

The common method for calculating the electrostatic potential of molecules is using Gaussian software, but what many do not know is that VASP can also be used. The specific method is as follows: (1) Optimize the molecular structure; (2) Perform static calculations: Add parameters to the INCAR file to generate CHGCAR and LOCPOT (LCHARG = … Read more