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#1 Multiwfn and wavefunction analysis » Heatmap » 2025-10-09 05:25:28

Raja@Chem
Replies: 1

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Dear Professor,

I am having trouble generating a heatmap for my 46-atom(including H atoms) molecule using Multiwfn.

The plot automatically cuts off the axes at atom 32, but I need to see the data up to atom 46.

Could you please advise on the correct procedure or setting within Multiwfn to adjust the atom range displayed on the heatmap?

Thank you for your time and assistance.

Thank you,

Dr. K. Raja

#2 Quantum Chemistry » Gromacs itp file error » 2025-03-12 04:56:12

Raja@Chem
Replies: 1

good morning, sir

Iam trying to MD simulation by using Gromacs
i got error in ligand topology file
how it is solve?

Screenshot-2025-03-12-101316.png

#3 Re: Multiwfn and wavefunction analysis » Fukui function-values » 2023-03-20 05:39:52

thank you, sir
I got more information from CDFT ( section 4.22.1)

#4 Multiwfn and wavefunction analysis » Fukui function-values » 2023-03-15 06:53:24

Raja@Chem
Replies: 2

Dear tian lu professor
I generated f- iso surface successfully based on manual section 4.5.4.1.
how can I get f- values. it is mandatory data for publication

thank you sir

#5 Re: Multiwfn and wavefunction analysis » List of Multiwfn video tutorials » 2022-12-30 07:19:35

Dear Prof Lu
we have utilized the Multiwfn program, sobtop and gained more knowledge

Thank you Dear Professor Tian Lu for your kind help.

we need videos of a new software
Molclus: A very easy-to-use program for searching cluster configurations and molecular conformations
concvar:A computer program for simulation of concentration variation of complex chemical reactions

videos are more easily understood than manual

if possible release videos on concvar and molclus

Regards
Raja Karreddula

#7 Multiwfn and wavefunction analysis » USI & BNI calculation » 2022-12-21 08:48:10

Raja@Chem
Replies: 2

[2022-May-14] The USI (ultra-strong interaction) index and BNI (bonding and noncovalent interaction) index proposed in J. Phys. Chem. A, 126, 2437−2444 (2022) has been added as user-defined functions 819 and 820 respectively. They are new tools for studying chemical bonds.


How can we do this sir

how can we go for 819, 820 function

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