Hi,
I am trying to some AM1-BCC charge calculations in Amber7, but keep getting error
messages. First, do you need to calculate charges in Gaussian when you do the AM1
optimization (if so what method do people use)? Secondly, I am using the following
input for antechamber and getting this error:
antechamber -i LIGAND_NO_H_AM1.out -fi gout -o ligand_no_H_am1bcc.mol2 -fo mol2 -c bcc
Running: /usr/local/amber7/exe/mopac.sh ANTECHAMBER_MUL.MOP ANTECHAMBER_MUL.OUT
Unable to find mopac charges in ANTECHAMBER_MUL.OUT
Am I using the correct input syntax in antechamber? Any advice would be greatly
appreciated. Thanks in advance.
Joey
----------------------------------
Joey Harriman
MSc Computational Chemistry
University of New Brunswick
Room 228
Toole Hall
s808o.unb.ca
476-6543
----------------------------------
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Mon Nov 10 2003 - 13:53:01 PST
