Z-matrix Editor ``KUMI''

• What is ``KUMI'' ?
• Platform
• How to get it ?
• How to install it ?
• How to use it ?
• To send comments
• Updating History

When you perform the molecular orbital calculation such as Gaussian94, you have to make input file with molecular structure. It may take some effort to imagine the molecular structure described by Z-matrix, even if Z-matrix is powerful and useful to represent the structure of the molecules.

Then we make the Z-matrix Editor ``KUMI'' for visually constructing molecules by means of Z-matrix.

Features of ``KUMI''

• Little restrictions on platform for running ``KUMI''. Because, it runs on Unix/X11 system, and it is using a Motif library.
• Easy to use for beginners in computer. Because, it is the application with a multi-window-type graphical user interface (GUI).
• You can construct a molecular structure through Z-matrix, and show it graphically.
• You can use labels for structural parameters, such as bond length, bond angle, and dihedral angle.
• You can rotate and enlarge the molecule which is displayed on screen.
• You can confirm the structure of the molecule by immediate view on screen, when you change the Z-matrix and/or value of labels.
• You can use the output data file of ``KUMI'' as the input structure for Gaussian94, MOPAC, etc.

Figure: Screen shot of using Z-matrix Editor ``KUMI'' (FreeBSD, XFree86, afterstep)

Platform

Running ``KUMI''

The program ``KUMI'' itself works on the Unix/X11 based workstations. It uses a Motif-2.0 widget set for its graphical user interface (GUI).

The program can be compiled and run on the following systems:

• NEC/UP4800, Unix SVR4 (owani8: Center for C&C, Hirosaki Univ.)
• COMTEC4D, IRIX (picasso: Center for C&C, Hirosaki Univ.)
• AT-compatible machine with PC-UNIX (FreeBSD/XFree86)

For Building Molecules

• Computers with X Window System
• X terminal
• PC (Windows and/or Mac, etc.) with X-server software (for example: eXodus, and MI/X, etc.)

How to get it ?

Copyright (c) 1998, by Ryo MIYAMOTO.
Notice that this program is not public domain.

Latest version of the program will be available on this web site.

• Version 1.1 source [20010117], (with a japanese document)
• Executable file for FreeBSD 2.x (static link, gziped)

You cannot redistribute the test versions (\alpha, and \beta) of software. It is obsolated, please use the release version.

(non-profit use)
For release version, I strongly recommend that you can redistribute the software, and that you can patch and upgrade the software. Please send me some useful patches. Redistribution is allowed in `as is' form of the package linked on the above URL.
In any form of the commercial use is prohibited without permission.

If you use this program for your research work, please refere the following article:

Ryo MIYAMOTO, `HIROIN', Hirosaki University Center for Computer and Communications (1999), No. 13, p. 27.

How to install it ?

It is very easy to install ``KUMI''.

When you make your own binary for FreeBSD 3.x, 4.x.

1. Extend the package distributed here by gunzip + untar.
2. Type `make' in the kumi/ directry. (`.' must be included in your PATH)
3. Type `make install' as root.
4. Set environment variable KUMIDIR as `/usr/local/share/kumi/', because the KUMI.Template file is put there.

When you use the executable binary for FreeBSD 2.x, which is included in the tar-gzip archive.

1. Gunzip + untar the archived package.
2. Put the file `kumi/bin/kumi-s-1.0-freebsd2.x' on somewhere in PATH.
3. Put `KUMI.Template' on somewhere indicated by KUMIDIR.

When you build and use kumi on the other systems.

1. Gunzip + untar the archived package.
2. Move to the directory `kumi/' and type `make'. (`.' must be included in your PATH)
3. Type `make install' as root, then `kumi' will be installed in `/usr/local/bin/'.
4. Set environment variable KUMIDIR as `/usr/local/share/kumi/', because the KUMI.Template file is put there.

How to use it ?

Detailed instructions for usage are written in the documents:
(PS file, gzip 250kB, Only JAPANESE version is available, now.)

Selecting pull down menu at main window, the sub-windows of a molecular viewer and an input form of Z-matrix will be opened. You can see the molecular structure from any direction you wish. When you input the Z-matrix of the molecule, the structure of it is immediately shown. Then you can build the molecule as what you want.

Instead of CLICK menues by mouse, you can operate `KUMI' by short-cut key. To open pull-down menu, push [ALT]+<key> followed by <key>.
For example, you want to do [Edit]-[Z-matrix] then type [ALT]+e z, so the edit window of Z-matrix will be appeared.
Or, after opening pull-down menu by [ALT]+e, select the item [Z-matrix] by arrow keys and push [Enter] or [Space], then the window will be opend.

To send comments

When you have some questions, comments, and suggestions, please contact to:

     Dr. Ryo MIYAMOTO
     Department of Materials Science and Technology, 
     Faculty of Science and Technology, Hirosaki University, JAPAN.
     rmiya@cc.hirosaki-u.ac.jp

Updating History

2001-01-17 (1.1)

Makefile and config.sh are updated for FreeBSD 3.x, 4.x and Linux + openmotif. Note that there was no change in program sources.

1998-03-31 (1.0)

In release version, source codes and executable for FreeBSD 2.x are available.