AMBER Archive (2008)

Subject: AMBER: RED vIII-lack of charges in mol2

From: Neha Gandhi (n.gandhiau_at_gmail.com)
Date: Sat Nov 29 2008 - 08:24:30 CST

Hi,

I am trying to derive RESP A1 charges. I am using Gaussian. RED
finishes normally without any errors, (RED.log is absolutely OK)

I did apply the bug fixes available from the R.E.D. web site. The
missing files are: > punch2_m1 > qout2_m1. The query is similar to
the one posted before

http://structbio.vanderbilt.edu/archives/amber-archive/2008/3962.php

The molecule for which I am trying to compute the charges is quite
big: 123 atoms. The charge is -10 and multiplicity is set to 1. 

--
Regards,
Neha Gandhi,
School of Biomedical Sciences,
Curtin University of Technology,
GPO Box U1987 Perth,
Western Australia 6845
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