M O P A C 7.01 for Linux MTA ATOMKI, Debrecen, June 21, 1995
==================================================================
These files contain the executables, and the patches
necessary for using/recompiling MOPAC7 under Linux.
The precompiled binary was made under Slackware Linux 2.0
by using gcc 2.5.8 and f2c coming from the same Slackware
distribution.
FILES
README this file
mopac7-bin-linux.tar.Z precompiled binary and some test data
mopac7-elf-linux.tar.gz ELF binary for Slackware 3.0
mopac7-linux.diff.Z the 'unified' patch file
If you don't want to recompile MOPAC7, you need the binaries only.
INSTALLATION
1. Copy the executables into a proper place (say /usr/local/bin)
2. Check the mode/ownership of these files (chmod 755, owned by
root.bin)
3. The following libraries are also required:
libf2c.so.0 (DLL Jump 0.9pl2) => /lib/libf2c.so.0.9.2 or newer
libm.so.4 (DLL Jump 4.5pl26) => /lib/libm.so.4.5.26 or newer
libc.so.4 (DLL Jump 4.5pl26) => /lib/libc.so.4.5.26 or newer
Note: libf2c.so.0 comes with f2c, while libm.so.4 and libc.so.4
are probably installed together with your Linux system.
USAGE
The user interface to MOPAC7 is a slightly mofied version
of the original shell script obtained by Ivar Koppel
(ivar@chem.ut.ee). You may want to customize this script
file accordingly to your needs.
Prepare a .dat file for MOPAC input, then type:
mopac
Please, omit the .dat extension, since it will be appended
automatically! If everything went well, then the result will
be written into .out (substitute the actual name in
place of .
WARNING: This is the Public Domain version of MOPAC, only for
development use only, not for production work!
RECOMPILATION
Recompilation can be done by using the f2c/gcc stuff.
Besides the original source code (available by anonymous FTP
from www.ccl.net as file mopac7.tar.Z in directory
/pub/chemistry/software/SOURCES/FORTRAN/mopac7_sources)
you only need the 'unified' patchfile: mopac7-linux.diff.Z
which includes all of the bugfixes published earlier
by Serge Pachkovsky, ps@ocisgi7.unizh.ch,
Jiro TOYODA ,
Eberhard Heuser-Hofmann
and Dr. James Stewart (jstewart@fujitsu.com).
After extracting the files, the .diff file should be applied.
You type: patch
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