AMBER Archive (2003)

Subject: Re: AMBER: Antechamber Problem

From: Junmei Wang (JWang_at_encysive.com)
Date: Thu Aug 28 2003 - 12:16:24 CDT

I found espgen (called by antechamber) may not work properly if the
Gaussian output file contains more than one QM calculations (with Link1).
For an output of sp calculation with keyword like "HF/6-31G iop(6/33=2)
iop(6/42=6)", espgen works fine. If error happens, I would like to suggest
use separately programs (espgen, respgen, atomtype, bcctype, prepgen etc. )
to get the files you want.

Best

Junmei

===============================================================
Dr. Junmei Wang
Chemistry & Biophysics
Encysive Pharmaceuticals
7000 Fannin, Houston TX 77030
Tel: 713-5786649
Email: jwang_at_tbc.com
Homepage: http://sigyn.compchem.ucsf.edu/members/jmwang/index.html
===============================================================

                                                                           
             Yuhui Cheng
             <amberuser1_at_yahoo
             .com> To
             Sent by: amber_at_scripps.edu
             owner-amber_at_scrip cc
             ps.edu
                                                                   Subject
                                       AMBER: Antechamber Problem
             08/27/2003 11:31
             AM
                                                                           
                                                                           
             Please respond to
             amber_at_scripps.edu
                                                                           
                                                                           

Hi, all,
     Why can't Antechamber recognize Gaussian single
point output file? When I try it to get ESP charge, it
always meets error message. However, if Gaussian OPT
output file is used, it's always fine.

Thanks,
Yuhui

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