If -c rc not used, then mol2 file returns with no charges.
-cf : not sure how it works.
I am using a text editor to edit mol2 but it would be rather convenient if
I could do it in the command line. I have more than 10 molecules to
prepare.
Thank you,
Sofia
> On Mon, Jul 01, 2019, Sofia Vasilakaki wrote:
>>
>>I would like to use the charges included in the Jaguar Output (for a
>> small
>>organic molecule) in Antechamber to generated the mol2 file. How I could
>>do this?
>>
>>I have tried
>>antechamber -i jag_name.out -fi jout -o name.mol2 -fo mol2 -c rc
>>
>>but it generates an error: Cannot open file () with mode (r)
>
> What happens if you leave out the "-c rc" part? You could also play
> around with the "-cf" flag, but then I don't understand how the code
> knows that the charge file is a Jaguar output file.
>
> cc-ing to Junmei Wang, who is the author.
>
> The "simple" thing is to just use a text editor to edit the mol2 file
> and enter the charges by hand from the jaguar output.
>
> ...good luck...dac
>
>
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Received on Mon Jul 01 2019 - 14:30:02 PDT
