Yes, sqm is the semiempirical package in the background that does the charge calculations. There is a separate switch in antechamber to run this through Mopac instead. Is there a particular reason why you want to do that? Also, what is the error you say you have but don't show.
________________________________________
From: Harmeet Kaur [meet.academia.gmail.com]
Sent: 11 February 2015 07:07
To: amber.ambermd.org
Subject: [AMBER] antechamber error
Dear AMBER users,
I have used antechamber to generate parameters for nicotine. However after
running the following command
*antechamber -i nct_h.pdb -fi pdb -o nct.mol2 -fo mol2 -c bcc -s 2*
I do not get mopac.xxx files, rather sqm.xxx files. It seems, that mopac.sh
isn't loaded and run, instead sqm runs. Kindly suggest why this is so. I
have attached a snapshot as reference for the same ( highlighted in black).
Thanks and regards
Harmeet
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Received on Wed Feb 11 2015 - 00:30:02 PST
