Multiwfn forum

evetaylor

Member

Registered: 2024-02-05

Posts: 2

ELF Bond critical point (BCP)

hello everyone, I am trying to an ELF bond critical analysis to a .pdb file, I follow the steps mentioned in the multiwfn manual but I always get the following response:

"No path has been generated
No CP has been found"

more context: the input file is a ligand-protein interaction, and I want to visualize and analyze the weak interactions observed.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,631

Website

Re: ELF Bond critical point (BCP)

pdb file doesn't record wavefunction information, while calculating ELF is based on wavefunction information, clearly for this purpose .pdb file cannot be used as input file.

You should use wavefunction file as input file, such as .wfn, .mwfn, .fch, .molden and so on, see Section 2.5 of Multiwfn manual for introduction, and see beginning of Chapter 4 of Multiwfn manual on how to generate them by popular quantum chemistry codes.

By the way, ELF is not useful in visualizing weak interactions, I strongly recommend using the popular IGMH method for this purpose, see original paper of IGMH:
Tian Lu, Qinxue Chen, J. Comput. Chem., 43, 539–555 (2022) DOI: 10.1002/jcc.26812
(The supplemental material of this paper contains a very detailed tutorial of performing IGMH analysis via Multiwfn)

Also it is highly suggested to read my review article about existing methods of visualizing weak interactions:
Tian Lu, Qinxue Chen, Visualization Analysis of Weak Interactions in Chemical Systems (2023), Comprehensive Computational Chemistry, Vol. 2 pp. 240-264. Oxford: Elsevier. DOI: 10.1016/B978-0-12-821978-2.00076-3
(If you cannot access to it, please feel free to E-mail me)