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M O P A C 7.01 for Linux
This is the Linux adaptation of the public domain version of MOPAC7.
MOPAC is a general-purpose semi-empirical molecular orbital package for the
study of chemical structures and reactions. The semi-empirical Hamiltonians
MNDO, MINDO/3, AM1, and PM3 are used in the electronic part of the
calculation to obtain molecular orbitals, the heat of formation and its
derivative with respect to molecular geometry. Using these results MOPAC
calculates the vibrational spectra, thermodynamic quantities, isotopic
substitution effects and force constants for molecules, radicals, ions, and
polymers. For studying chemical reactions, a transition state location
routine and two transition state optimizing routines are available.
HISTORY OF THIS ADAPTATION
The story is very simple: I downloaded the source files from
then applied all patches and corrections found (also there). Besides
the correction of one or two additional errors, few extensions were also
added to the f2c run-time library package (etime and fdate). The whole
collection was compiled and linked by using f2c and gcc. That's all...
FILES IN THIS DIRECTORY
README this file
mopac7-bin-linux.tar.Z This is a little bit outdated a.out binary
version together with some test data. It was
compiled and tested under Slackware Linux 2.0.
Requires libf2c, libc.so.4 and libm.so.4
libraries (a.out version, of course).
Size: max. 30 heavy+30 light atoms
mopac7-elf-linux.tar.gz This is a still usable ELF binary version,
compiled and tested under Slackware 3.0 (usable
on other ELF systems as well, if you have
libf2c, libc.so.5 and libm.so.5 installed).
Size: max. 30 heavy+30 light atoms
mopac7-linux.diff.Z The 'unified' patch file required for the
recompilation of the above mentioned binaries
from the verbatim source file: mopac7.tar.Z.
This patch file will be no longer needed, since
the new source package (mopac-7.01-3.src.rpm)
contains these patches as well.
Red Hat 4.1 adaptation - especially for those who long waited for a
====================== large (more than 30+30 atoms) version...
mopac-7.01-3.i386.rpm ELF binary compiled and tested under Red Hat
Linux 4.1 (requires libf2c, libc.so.5 and
libm.so.5). Requires 80 Mb memory (RAM+swap)
Size: max. 60 heavy+60 light atoms
mopac-7.01-3.src.rpm Source package. It contains the patched source
files (i.e. everything you need to recompile
MOPAC7). You can modify the size of the program
simply by editing the .spec file.
RECOMPILATION UNDER RED HAT 4.1
You can skip the recompilation procedure and continue with the installation
if you want just use the precompiled binary version. You should install the
f2c FORTRAN compiler (f2c, f2c-libs and fort77 packages) in order to be able
to recompile the source package. The programs/packages which are needed for
program development and rpm package building should be also installed (rpm,
make, sed, gcc, perl etc.)
1. Get the source package (mopac-7.01-3.src.rpm) from one of the
2. Install the source package
rpm -i mopac-7.01-3.src.rpm
3. Modify the spec file (in /usr/src/redhat/SPECS) if you want to
change the size of the programs (the max number of heavy and
light atoms). This will strongly influence the required amount
of memory. You may use the following (very rough!) estimation:
MAXHEV MAXLIT REQUIRED MEMORY
30 30 32 Mbyte
40 40 48 Mbyte
50 50 64 Mbyte
60 60 80 Mbyte
4. In order to avoid confusion, please, also modify the release
number in the spec file (i.e. put Release: 4 instead of 3).
Please, also change the name of the packager to your name.
5. You may also want to use a FORTRAN compiler different from f2c/fort77.
In this case modify the spec file in the following way:
put "make FC=g77" (or FC=f77) instead of the single "make" command in
the %build session. This will override the name of the FORTRAN compiler
(now defaulted to fort77).
6. Compile the package
rpm -ba mopac-7.01-3.spec
This will (re)build both the source and binary package according to the
modified spec file. The new source package will be placed in
/usr/src/redhat/SRPMS/ and the binary package in /usr/src/redhat/RPMS/.
At this point you are ready for the installation/publication of the new
version of MOPAC7.
RECOMPILATION UNDER SLACKWARE 2.0/3.0
Recompilation can be done by using the f2c/gcc stuff and the f77 shell.
You need file: mopac7.tar.Z from ftp://www.ccl.net (directory
/pub/chemistry/software/SOURCES/FORTRAN/mopac7_sources/) and the
'unified' patchfile: mopac7-linux.diff.Z which includes all of the
bugfixes published earlier by Serge Pachkovsky, firstname.lastname@example.org, Jiro
TOYODA , Eberhard Heuser-Hofmann
and Dr. James Stewart
After extracting the files, the .diff file should be applied.
You type: patch
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