On Fri, Oct 17, 2008, oguz gurbulak wrote:
>
> create a mol2 file using antechamber from a gaussian03 out put file
> I got from Gaussian03 separately.
You have to use the right input for the Gaussian run, in order to have it
print out the esp points for the fit.
Run antehcamber with -fo gcrt to get the Gaussian input file; then run that
file (or remember the route card line, and copy it to your own gaussian input
files).
...good luck...dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Sun Oct 19 2008 - 05:07:33 PDT
