Multiwfn forum

Hypersphere

Member

Registered: 2021-02-22

Posts: 3

Incorporate 1.2*CM5 charges from ORCA 5.0.4 into MOL2 file in Linux?

Could someone please describe a facile method for incorporating 1.2*CM5 partial atomic charges generated from ORCA/Multiwfn into a MOL2 file? This would preferably be in Linux and using ORCA 5.0.4. Thank you!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Incorporate 1.2*CM5 charges from ORCA 5.0.4 into MOL2 file in Linux?

You can use such as openbabel to generate a mol2 file, and then use column mode of Ultraedit/notepad++ to copy the 1.2*CM5 charges from the .chg file produced by Multiwfn to the last column of @ATOM field in the .mol2 file, it only takes no more than 10 seconds. Alternatively, you can use command-line based method (e.g. awk) to realize this purpose.

Hypersphere

Member

Registered: 2021-02-22

Posts: 3

Re: Incorporate 1.2*CM5 charges from ORCA 5.0.4 into MOL2 file in Linux?

Thank you for the suggestion! As my text editor, I had been using Xed, which does not have "column mode". Now I have switched to Geany, which does have column mode. It works very well! Thank you again.