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 - 13:30:02 PDT
