Good evening,
I am attempting to work through the following tutorial:
http://ambermd.org/tutorials/advanced/tutorial15/Tutorial2.xhtml
In this tutorial, one must use antechamber for BF4- ion. Rather than use
the GUI of Amber, I made the initial BF4- structure out of a Gaussian09
output file. In attempting to create a parameter file for BF4-, using
the following command:
antechamber -i 1.log -fi gout -o bf4.mol2 -fo mol2 -c bcc -nc -1
I receive the error of
"Total number of electrons: 42; net charge: -1
Running: /usr/local/stow/amber14/bin/sqm -O -i sqm.in -o sqm.out
Error: cannot run "/usr/local/stow/amber14/bin/sqm -O -i sqm.in -o
sqm.out" of bcc() in charge.c properly, exit"
I am confused as to the nature of this error message. Can someone
advise? Seemingly, my syntax for the charge is wrong (but the analogue
worked fine for a cation). Thank you for your time,
--
Dr. Robert Molt Jr.
r.molt.chemical.physics.gmail.com
Nigel Richards Research Group
Department of Chemistry & Chemical Biology
Indiana University-Purdue University Indianapolis
LD 326
402 N. Blackford St.
Indianapolis, IN 46202
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Received on Fri Feb 27 2015 - 20:30:02 PST
