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 FILES IN THIS DIRECTORY README this file mopac7-bin-linux.tar.Z This is a little bit outdated a.out binary version together with some test data.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