M O P A C  7.01 for Linux
=========================

DESCRIPTION

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 
www.ccl.net/pub/chemistry/software/SOURCES/FORTAN/mopac7_sources/
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    mopac7-bin-linux.tar.Z   This is a little bit outdated a.out binary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
   following sites:
   ftp://esca.atomki.hu/mopac7/LINUX/
   ftp://www.ccl.net/pub/chemistry/software/linux/mopac7/

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 
                            (RAM+swap total)
        ---------------------------------------
             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, 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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