AMBER Archive (2007)

Subject: Re: AMBER: CONFIGURATION FILE FOR OXALATE C2O4^2-

From: Eduardo Mendez (pckboy_at_gmail.com)
Date: Mon Sep 17 2007 - 22:16:02 CDT

As Shakespeare said sometime in a dream of mine"Whats on an
approximation, whatever else its basis set it would smell as sweet (he
may have said that about aromatic compounds)"

I tried a different program and got Mulliken charges, the question
however remains open, as
I do not know to what degree my calculations will be accurate. If anyone
knows something about
the mischievous Oxalate let me know.

Eduardo
Eduardo Mendez wrote:
> Greetings Amber users
>
> I was wondering if anyone could share the amber parameter files for
> oxalate. I did gaussian calculations to get the mulliken charges,
> however, to my dismay, gaussian gives me an isomer, which
> is not in the planar conformation one would expect it to be :(
> Any idea were can I find a library site other than
> http://pharmacy.man.ac.uk/amber/ ???
>
> Thanks in advance
>
> eduardo
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