Subject: Summary: Drawing program to generate Z-matrix

From: YONG HUANG <[email-masked]>
Date: Sat, 18 May 1996 16:37:48 -0500 (CDT)

I asked a question of any drawing program we can use to generate the Z-matrix.
The following is a summary (plus my comments). Many thanks to everybody that
helps me.			------Yong

From:	SMTP%"[email-masked]"  7-MAY-1996 22:32:30.93
Subj:	CCL:M:Drawing program to generate Z-matrix

Does anybody know a drawing program we can use to generate the Z-matrix
for DOS or Windows? I know CAChe Editor is very good but it's for Mac. (CAChe
Editor combines with CAChe MOPAC can generate Z-matrix but Editor  alone
can't). It's better to be a freeware or shareware. Thank you for any response.

Yong

From:	SMTP%"[email-masked]"  8-MAY-1996 04:02:34.34
Subj:	Re: CCL:M:Drawing program to generate Z-matrix

Just a thought, cannot you use xmol of the pc to convert from carts to 
z-matrix?

Alex

[Comment: I need a drawing program I draw a molecule from scratch and the
program generates the Z-matrix. Xmol is probably not what I want. Thanks,
Alex.]

From:	SMTP%"[email-masked]"  8-MAY-1996 08:07:47.70
Subj:	Re: CCL:M:Drawing program to generate Z-matrix

you might like to have a look at MolEdit which might do what you want.
It combines a text editor with a molecular viewer, so it lets you control
your current input file. It's not a click and draw program, because I 
prefer to write my Z-matrix by hand.

MolEdit is available both as a DOS and a Windows version. The windows
version is still beta, so not everything works but it's basic features 
are ok. Have a look at my home page
http://www.organik.uni-erlangen.de/clark/gedeck/

Please drop me a note, if you download the windows version and especially
if you have ideas about its improvement or bug reports.

Yours sincerely,

Peter Gedeck

[Comment: Thanks, Dr. Gedeck. Again it's not what I want. But I tried it. It
worked great as you said.]

From:	SMTP%"[email-masked]"  8-MAY-1996 11:19:45.85
Subj:	Z-matrix

[Comment: Dr. Peter Herman from CAChe e-mailed me about another question of
mine (Given a Z-matrix, ask CAChe Editor to generate the molecule picture
file.) Quite a few other programs can do this but it's not so obvious by CAChe 
Editor. Later Dr. Manli Zheng also answered this question. I'm not including it
here but if you need it I'll e-mail you.]

Peter

From:	SMTP%"[email-masked]"  8-MAY-1996 11:30:26.80
Subj:	Re: CCL:M:Drawing program to generate Z-matrix

Hi, Yong,
The CAChe standalone PC will do this indirectly, in that if the user runs MOPAC,
they will get a Z Matrix in the MOPAC Input file.  However, there is no way
to do this directly, since there is no user interface for MOPAC.  On the Mac,
you could select the molecule, and then do "Create MOPAC Input" from the
Options menu, and have a Z Matrix in the MOPAC Input file generated.

Manli Zheng, Ph.D.

From:	SMTP%"[email-masked]"  8-MAY-1996 19:44:03.06
Subj:	Re: CCL:M:Drawing program to generate Z-matrix

Dear Yong;

        PCMODEL from Serena Software is relatively inexpensive for academia
and works very well. I use it to generate Z-matrices for MOPAC to operate
on. CONVENIENT to draw and save files in different formats. 

Serena Software
Box 3076
Bloomington, IN 47402-3076

812-333-0823

        Hope this helps,
        
        lee wilson
        Chem. Dept. 
        La Sierra University
        Riverside, CA  92515

From:	SMTP%"[email-masked]"  8-MAY-1996 20:41:31.00
Subj:	Re:  CCL:M:Drawing program to generate Z-matrix

CS Chem3D can do this.
Also, I'm pretty sure that CAChe is now available for Windows.

More information about CS Chem3D is available from http://www.camsoft.com
I'm not sure, but http://www.cache.com would be a good guess for info on CAChe

Jonathan Brecher
CambridgeSoft Corporation

From:	SMTP%"[email-masked]" 10-MAY-1996 03:49:26.53
Subj:	CCL:G:Z-matrix generation
 
Yes. There is such a program for MS-Windows it is called StrukEd.
Even the LITE-version can do all those things you are expecting:
 - 2D drawing with mouse and to assemble templates from menue
 - 2D >> 3D conversion (very reliable results with possible conformers in the
         cyclic substructures, you can chose those you want)
 - interactive modification of all degrees of struc tural freedom
 - automatic generation of Z-Matrix
 - interactive modification of Z-Matrix and constraints of optimisation
 - write MOPAC input files
 - read MOPAC output files
 - draws MOPAC structures, charges, orbitals  etc.
 - supported data handling (internal database)
 - empirical calculation of atomic charges from topology (PEOE)
 - empirical calculation of molecular polarisability
 - Huckel-Molecular Orbitals from topology (visualisation of P-Matrix and
        orbitals)

The full-Version can do additional things like:
 - handling up to 10 structures in separate Windows (for comparison)
 - RMS of similar structures (you can chose which pairs are taken into account)
 - generation of INPUT and reading OUTPUT for molecular mechanics and 
        quantum mechanics standard programs (here not included)
 - PIMM, ZINDO, GAMESS, GAUSSIAN92 (94)
 - reads CSD (cambridge X-ray structural database)
 - reads and writes the formats (MOPAC-Z matrix, MDL, SMD and PDB files)

StrukEd-Lite is available from:
     Umschau Verlag
     POB 1247
     D-58207 Schwerte (Germany)
             Fax +49-2304-83271
             Phone       -81854

     (StrukEd is not expensive, DEMO version is available aprox. 20.-DM)
For more details you can see the WWW information:
    http://ibm530.chemie.uni-halle.de/usr/www/software.htm
    or contact the authors:     [email-masked]
 
with best regards  Horst

From:	SMTP%"[email-masked]" 14-MAY-1996 08:02:06.91
Subj:	CCL:M:Z-matrix generation

A solution could be Mol2Mol 3.1 from Cherwell Sci. Publ., Oxford.
It is a chemical file conversion utility, and not for drawing, but
understands a lot of formats of other programs. If you have a 3D structure
created by another modelling program, Mol2mol converts it to a Z-matrix 
interactively, i.e. you can create different Z-matrices with different
formats and by using different algorithms from the same molecule. 

Tamas Gunda

************************************************************************
   Tamas E. Gunda, Ph.D.               phone: (+36-52) 316666 ext 2479
   Research Group of Antibiotics       fax  : (+36-52) 310936
   L. Kossuth University               e-mail: [email-masked]
   POBox 36                                   
   H-4010 Debrecen
   Hungary
************************************************************************
[Comment: Thanks to Drs. M.Zheng, L.Wilson, J.Brecher, Horst and T.Gunda.
The new PC version of CAChe Editor (with MOPAC), CSChem3D and StrukEd-Lite 
seem to be what I want. Mol2Mol still requires Z-matrix or other written,
not drawn, input. The traditional way to generate input, i.e. writing a
Z-matrix, is much appreciated but just not efficient at least for me. However,
manually altering the Z-matrix is useful so it's best to have the program to
go in both ways: Z-matrix <--> picture.]