From owner-chemistry@ccl.net Tue Sep  1 05:37:01 2009
From: "Fedor Goumans fedor.goumans]![googlemail.com" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL: Generating enantiomers
Message-Id: <-40137-090901053458-14300-116502yWuftdgcGlQPaK1A]~[server.ccl.net>
X-Original-From: Fedor Goumans <fedor.goumans^googlemail.com>
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Date: Tue, 1 Sep 2009 10:37:10 +0200
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Sent to CCL by: Fedor Goumans [fedor.goumans,,googlemail.com]
Hi Thomas,
For an enantiomer: it's the mirror image so just invert x,y,z. For
instance for an xyz-file:

awk '{ if (NF =3D=3D 4) {print $1, -$2, -$3, -$4} else {print} }'

HTH,
Fedor

2009/8/31 Dipl.-Ing. Thomas Mitterfellner
thomas.mitterfellner^^^tugraz.at <owner-chemistry=ccl.net>:
>
> Sent to CCL by: "Dipl.-Ing. Thomas Mitterfellner"
> [thomas.mitterfellner]*[tugraz.at]
>
> Hello!
>
> Does anyone know of a program/tool for generating an enantiomer of a give=
n
> structure (xyz, mol2, etc.)?
>
> Thank you,
>
> Thomas
>
>
>
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