Dear Sir,

Thank you for your response, I will proceed with IGMH as per your suggestion.

Best regards,
Lukhmanul Hakeem K.

Dear Lukhmanul Hakeem K.,

I strongly suggest using IGMH instead of RDG, please check original paper of IGMH and my recent reviews:
Tian Lu, Qinxue Chen, J. Comput. Chem., 43, 539 (2022) DOI: 10.1002/jcc.26812
Tian Lu, Qinxue Chen, Visualization Analysis of Weak Interactions in Chemical Systems. In Comprehensive Computational Chemistry, vol. 2, pp. 240-264. Oxford: Elsevier (2024) DOI: 10.1016/B978-0-12-821978-2.00076-3
Tian Lu, Visualization Analysis of Covalent and Noncovalent Interactions in Real Space, ChemRxiv (2025) DOI: 10.26434/chemrxiv-2025-9t442

IGMH allows you to define fragments, you can only choose to visualize interactions between specific fragments, it is quite clear and convenient. Detailed tutorial of performing IGMH analysis via Multiwfn is: //www.umsyar.com/multiwfn/res/IGMH_tutorial.zip

Frankly speaking, since IGMH and IRI are available in Multiwfn, RDG becomes much less useful.

Best regards,

Tian

Dear Sir,

I have generated an RDG isosurface plot by following Section 3.23.1 of the manual on Noncovalent Interaction (NCI) analysis (selection numbers 20-1-3-3). I used the .cub file to generate the image in VMD and also created the RDG scatter plot.

However, I would like to visualize only hydrogen bonds and CH-π interactions in the RDG isosurface while omitting all other interactions. Could you please guide me on how to achieve this? I need a plot similar to the one attached below.

I would greatly appreciate your help.

Best regards,
Lukhmanul Hakeem K.