AMBER Archive (2008)

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

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Sat Nov 29 2008 - 10:23:34 CST

Hello Neha,

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

R.E.D. should stop with the [FAILED] status if one of the different
steps did not end correctly... "RED.log is absolutely OK" means you
got [FAILED] somewhere at the end of the log file ;-)

> 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

In that case, the set of Cartesian coordinates was not optimized by QM.
Consequently, RESP did not fit correctly...

> 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.

Did you optimize by QM your big molecule ?
"-10" as a total charge ! this is quite particular & interesting...

Sorry, I can not help more if I do not see your data:
If you wish you can send to my personal email your data & I can have a look.
(our email server reject all emails with attached files with .exe or
.com extensions; if you decide to send me Gaussian inputs rename all
the .com files into .com.o)
I can also run the beta version of R.E.D. Server for you if you wish.
(With R.E.D. Server we will provide many new services for force field
library building for new molecules & molecular fragments - all from
q4md-forcefieldtools.org).

regards, Francois

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