Multiwfn forum

Igor

Member

Registered: 2024-07-19

Posts: 2

EDA - example from manual - Error: Unable to find OW

Dear,
when trying to reproduce 4.21.1 Examples of energy decomposition analysis based on forcefield (EDA-FF), I keep getting the following error "Error: Unable to find OW, which was specified in the loaded molecular list file"

I followed all the steps in the example, I tried to import the necessary files directly, to import them via the ENTER button, but it keeps throwing out the same error.
I did the first part of the example well, and when I got to the second part, an error appeared.
"Input the path of the file containing list of molecule data
e.g. C:\hanoko\water2_ethanol3.txt
Note: If pressing ENTER button directly, mollist.txt in current folder will be loaded
E:\Multiwfn_3.8_dev_bin_Win64\Multiwfn_3.8_dev_bin_Win64\examples\EDA\EDA_FF\waterdimer\water.txt
Error: Unable to find OW, which was specified in the loaded molecular list file
Press ENTER button to return"

I went through the mollist.txt option, but there was also an error.
"Input the path of the file containing list of molecule data
e.g. C:\hanoko\water2_ethanol3.txt
Note: If pressing ENTER button directly, mollist.txt in current folder will be loaded

Unable to find the file, input again"

What's more, I tried with variations of OW uppercase and lowercase letters, but whatever I tried it says Unable to find OW.

I would like to ask you to guide me on what to do to pass the example from the manual, because until I reproduce the example, I cannot start with the calculations I need.

Thanks in advance
Igor

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,771

Website

Re: EDA - example from manual - Error: Unable to find OW

Dear Igor,

You inputted wrong file.
Molecular list file (named as mollist.txt in the example in Section 4.21.1.1 of Multiwfn manual) contains paths of molecular type files (e.g. water.txt), which record atom types and atomic charges of each kind of molecule.

Multiwfn first asked you to input molecular list file, however you inputted path of a molecular type file, in which the first word is OW (atom type of oxygen in water), this is why Multiwfn prompted "Unable to find OW". So, you should first input molecular list file.

Best,

Tian

Igor

Member

Registered: 2024-07-19

Posts: 2

Re: EDA - example from manual - Error: Unable to find OW

Dear Tian,

Thanks for the reply, now I see the mistake I made. Based on the manual, I understood that the test I tried to reproduce, that I should work directly from that folder, that's why I kept getting an error, because there was a mismatch with the paths. I should have transferred the necessary files to the folder where the multiwfn exe file is and started working from there.
Anyway, now I managed to reproduce the test example, so now I can start with my calculations.

Thanks again, and all the best

Igor