[AMBER] MOPAC2009 output results into antechamber

From: Alex Boncheff <abonchef.uoguelph.ca>
Date: Wed, 21 Apr 2010 11:14:58 -0400 (EDT)

Hi all,

I'm trying to calculate the partial atomic charges for molecules to be inputted into antechamber for conversion into prep files. Normally I would use the MOPAC6 that's present with AmberTools1.2 but I need something that can process more than 200 atomic centres. Using '-fi mopout' flags on both the .out and .arc files that result from MOPAC2009 calculations does not work. Any advice?

Alex Boncheff
Department of Chemistry
University of Guelph
Guelph, ON, Canada
N1G 2W1
Office: MacNaughton 233
T: 519-824-4120 x 58111
AMBER mailing list
Received on Wed Apr 21 2010 - 08:30:02 PDT
Custom Search