Dear AMBER
I am writing to inform you there is a bug (as I believe) in antechamber.
When I used antechamer to calculate the charge of a molecule I got an
error, with changing the charge calculation method from small to
capital case (or by writing the full method name instead of
abbreviation) it is working well. Here is the data:
******
:~/scratch> antechamber -i XXX.mol2 -fi mol2 -o LIG.mol2 -fo mol2 -j 1
-at amber -c cm1
Total number of electrons: 198; net charge: 0
Running: /software/amber10/bin/mopac.sh
Error: unable to find mopac charges in mopac.out
:~/scratch> antechamber -i XXX.mol2 -fi mol2 -o LIG.mol2 -fo mol2 -j 1
-at amber -c CM1
:~/scratch> antechamber -i XXX.mol2 -fi mol2 -o LIG.mol2 -fo mol2 -j 1
-at amber -c cm2
Total number of electrons: 198; net charge: 0
Running: /software/amber10/bin/mopac.sh
Error: unable to find mopac charges in mopac.out
:~/scratch> antechamber -i XXX.mol2 -fi mol2 -o LIG.mol2 -fo mol2 -j 1
-at amber -c CM2
:~/scratch> antechamber -i XXX.mol2 -fi mol2 -o LIG.mol2 -fo mol2 -j 1
-at amber -c bcc
Total number of electrons: 198; net charge: 0
Running: /software/amber10/bin/mopac.sh
Error: unable to find mopac charges in mopac.out
:~/scratch> antechamber -i XXX.mol2 -fi mol2 -o LIG.mol2 -fo mol2 -j 1
-at amber -c am1-bcc
:~/scratch> antechamber -i XXX.mol2 -fi mol2 -o LIG.mol2 -fo mol2 -j 1
-at amber -c mul
Total number of electrons: 198; net charge: 0
Running: /software/amber10/bin/mopac.sh
Error: unable to find mopac charges in mopac.out
:~/scratch> antechamber -i XXX.mol2 -fi mol2 -o LIG.mol2 -fo mol2 -j 1
-at amber -c Mulliken
:~/scratch>
*****
The commands were tested on different workstations having Amber10
version, all of them give the same results.
I am so sorry for any inconvenience caused if you are aware about it.
Sincerely;
M. Ibrahim
--
Mahmoud A. A. Ibrahim
Current Address
7.05, School of Chemistry,
The University of Manchester,
Oxford Road, Manchester, M13 9PL,
United Kingdom.
Home Address
Chemistry Department,
Faculty of Science,
Minia University,
Minia 61519,
Egypt.
Contact Information
Email: m.ibrahim.compchem.net
Website: www.compchem.net
Fax No.: +20862342601
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Received on Wed Feb 23 2011 - 19:30:04 PST
