CCL: Difficulty extracting pdb information form output file
- From: "Vidya Kaipanchery"
<vidyak.clt|,|gmail.com>
- Subject: CCL: Difficulty extracting pdb information form output
file
- Date: Wed, 5 Apr 2017 08:56:21 -0400
Sent to CCL by: "Vidya Kaipanchery" [vidyak.clt**gmail.com]
I have done a ONIOM calculation in G09 and got my optimized structure. It
does not contain any of the pdb (protein data base) information which I
require for further calculation(frequency analysis). I tried extracting it
form chk file using "newzmat" command and it failed. I also tried to
convert the chk to fchk and it didnt work. Can you please help me how to
extract my optimized geometry with pdb information from my chk file or even
log file?
Kind regards,
Vidya