We can solve the problem by adding the following lines:
148,149d147
< if(numatom >= read_atomnum)
< atomrecord = 0;
232,233d229
< if(numbond >= read_bondnum)
< bondrecord = 0;
I have tested the code, and it works fine.
All the best,
Junmei
On Fri, Jan 8, 2021 at 10:01 AM David A Case <david.case.rutgers.edu> wrote:
> On Wed, Jan 06, 2021, Mateusz Bieniek wrote:
> >
> >I could use a bit of help with a strange situation with the .mol2 format.
> >There is an empty line in my .mol2 file just before the ".<TRIPOS>BOND"
> >section. This is a file generated by another package.
> >
> >It seems to me that the mol2 format defined Blank Line which is ignored by
> >the MOL2 command (http://chemyang.ccnu.edu.cn/ccb/server/AIMMS/mol2.pdf,
> >page 3).
> >
> >However, to my surprise, when I use antechamber
> >antechamber -i test.mol2 -fi mol2 -o out.mol2 -fo mol2 -dr no
> >
> >It generates an extra atom in my file in the ATOM section.
>
> Thanks for your report. I'm cc-ing to Scott and Junmei, who are probably
> in
> the best position to make sure that antechamber is ignoring blank lines in
> mol2 files.
>
> ....dac
>
>
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Received on Mon Feb 08 2021 - 06:30:15 PST
