Re: CCL: Converting cartesian gradients to Z-matrix gradients

Mol2Mol can convert to/from a variety of Z-matrix formats. There are
 several
 predefined formats, moreover, as it supports the use of user defined
 input/output format strings, virtually any kind of Z-matrix or Cartesion
 formats can be converted.
 For example a Fenske-Hall type Z-matrix may look like this:
 ----------------------
 some data
 some data
 1 C    0    0.000   0    0.000    0    0.000
 2 C    1    1.413   0    0.000    0    0.000
 3 C    2    1.400   1  118.931    0    0.000
 4 C    3    1.406   2  121.024    1   -1.000
 5 C    3    1.101   2  119.066    1  177.200
 .....
 ------------------------
 The corresponding input format string in Mol2Mol is
 2 d e u k v l w m
 which means: skip the first two lines, then the columns contain: dummy data,
 element symbol, 1st defining atom, distance, 2nd def. atom, angle, 3rd def
 atom, dihedral. Any combinations are allowed. When writing a Z-matrix, a
 similar format string (resembling to C format strings)  can be defined to
 produce any kind of Z-matrices. Look at:
 http://web.interware.hu/frenzy/mol2mol/
 Dr. Tamas E. Gunda
 Dept. of Pharmaceutical Chemistry
 University of Debrecen
 POBox 36
 H-4010 Debrecen, Hungary
 tgunda (AT) puma.unideb.hu
 ----- Original Message -----
 From: "boris gorelik" <bgbg$at$pob.huji.ac.il>
 To: "john" <jmmckel$at$attglobal.net>
 Cc: <chemistry$at$ccl.net>
 Sent: Thursday, August 26, 2004 7:58 AM
 Subject: CCL:Converting cartesian gradients to Z-matrix gradients
 >
 >
 >
 > On Wed, 25 Aug 2004, john wrote:
 >
 > > Folks,
 > >
 > > I am looking convert a set of cartesian gradients into internal
 > > gradients in a Z-matrix format.  I do have the Z-matrix form of the
 > > corresponding cartesian coordinates..
 >
 > openbabel can convert between lots of formatst (pdb, mol2, xyz, etc etc).
 > one of the supported output format is fh, which is Fenske-Hall ZMatrix
 > file (which holds the internal coordinates of the molecule). Unfortunately
 > it does not convert into opposite direction.
 > I have some functions (C++) that convert between internal and cortesian
 > coordinates. Contact me off the list if you want them
 >
 >
 >
 > >
 > > Any suggesstions as to where some code to do this would be most
 > > appreciated.
 > >
 > > Many thanks for your suggestions!
 > >
 > > John McKelvey
 > >
 > >
 > >
 > >
 > >
 > > Jan Labanowski,jlabanow$at$nd.edu (read about it on CCL Home Page)
 > >
 > >
 > >
 > >
 > >
 >
 >
 >
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