Subject: RE: Z-matrix generation

From: Horst Boegel <[email-masked]>
Date: Fri, 10 May 1996 09:24:17 +0200 (MESZ)

Hallo CCL readers,
       Yong asked
       "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.
******************************* here is the solution ************************
 
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