On Fri, Feb 19, 2016, Abelak, Kavin wrote:
>
> I find myself needing to derive charges for some non-standard
> ligands. I’ve had a brief search through the archives
> and tutorials, and keep getting referred to tutorial A1
> (http://ambermd.org/tutorials/advanced/tutorial1/section1.htm). Is this
> still the currently accepted method for running charge derivations using
> Gaussian? I only ask as it is dated 2008 and cites Amber 10 (and older).
The standard charge derivation procedure has not changed since forever (i.e.
since the early 1990's). So the tutorial should still be OK, but be sure to
read the caveat there (in bold type).
>
> Another related question is: are there other streamlined methods
> (similar to R.E.D Tools) that anyone can suggest?
Why not use R.E.D. Tools itself? That is the most popular way, as far as I
can tell. They maintain a large-ish database that may already have your
ligand, or something close to it.
....dac
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Received on Fri Feb 19 2016 - 09:30:03 PST
