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#1 2024-08-09 17:06:04
- 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!
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#2 2024-08-10 20:26:27
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 @<TRIPOS>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.
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#3 2024-08-12 13:01:19
- 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.
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