Hi team, I resent this email because the last one was too big (I did not
include the pdf)
So I would like to use gaussian to calculate atomic partial charges (new to
this completely so any help would be great!)
The paper <
http://dx.doi.org/10.1080/07391102.2015.1092475>, works on the
molecule I am interested in, suggests to use the NBO method for calculating
partial charges
I would like to/ or maybe not reproduce their results for comparison ( I am
open to suggestions since I am interested in the molecule binding to
proteins rather than molecule binding to carbon nanotubes as in the paper)
Looking at the Amber manual: Antechamber (RESP, CM1 ... methods are read
in)
Is it reasonable to use the NBO method and then transfer the charges to the
prep file to be read in by antechamber or ...
Would using the RESP method work more favorably with AMBER by using the
iop(6/50=1) flag in the Gaussian 09 input file? As in this links
<
http://www.ub.edu/cbdd/?q=content/gaussian-09-and-antechamber12> method (I
am using AnteChamber 15)
I hope my question makes sense,
Thank you for your time and effort!
~Kenneth
Kenneth N. McGuinness Ph.D
Research Associate
Advanced Science Research Center CUNY
Adviser: Dr. Rein Ulijn <http://www.ulijnlab.com/>
Cell: 928-925-7693
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Received on Wed Apr 13 2016 - 08:00:03 PDT
