M O P A C 7.01 for Linux MTA ATOMKI, Debrecen, Apr 27, 1997 ================================================================== This is the Linux adaptation of the public domain version of MOPAC7. The source files were acquired from ftp://infomeister.osc.edu/ directory /pub/chemistry/software/SOURCES/FORTAN/mopac7_sources/. This adaptation is prepared for Red Hat Linux 4.1 but it should work on any Linux ELF system if the following shared libraries are present: libc.so.5, libm.so.5 and libf2c.so.0. DESCRIPTION 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. SPECIFICATION OF THIS PRECOMPILED VERSION Size: up to 60 Hidrogen and 60 heavier (not Hidrogen) atoms. Memory: requires 80 Mbyte (for example 32 Mb RAM + 48 Mb swap) Program option: The ESP.F module is used. RECOMPILATION 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://infomeister.osc.edu/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. INSTALLATION 1. Get the binary package (mopac-7.01-3.i386.rpm) from one of the following sites: ftp://esca.atomki.hu/mopac7/LINUX/ ftp://infomeister.osc.edu/pub/chemistry/software/linux/mopac7/ or use your freshly compiler binary package. 2. Install the package rpm -i mopac-7.01-3.i386.rpm 3. The following libraries are required: libf2c.so.0 (=> /usr/lib/libf2c.so.0.11 or newer) libm.so.5 (=> /lib/libm.so.5.0.0 or newer) libc.so.5 (=> /lib/libc.so.5.0.9 or newer) Note: libf2c.so.0 comes from the f2c-libs package, while libm.so.5 and libc.so.5 are from the libc package. 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 jobname.dat file for MOPAC input, then type: mopac jobname Please, omit the .dat extension, since it will be appended automatically! If everything went well, then the result will be written into jobname.out (substitute the actual name in place of jobname). A lot of test files from the original MOPAC7 distribution are also installed in the /usr/doc/mopac-7.01-3/tests/ directory. If you experience difficulties when using the mopac shell, then try to avoid it. Copy your .dat file into the file called FOR005 then run MOPAC7 manually. This is highly recommended in case of debugging. The output can be found in FOR006, but several other files may be created as well. An error message of "Segmentation fault" will be resulted if the program can't allocate enough memory. WARNING: This is the Public Domain version of MOPAC, for development use only, not for production work! Enjoy! This MOPAC7 adaptation for Linux was made available by: ___ _ _ _ Institute of Istvan Cserny / _ \| |_ ___ _ __ ___ | | _(_) Nucl. Research cserny@atomki.hu | |_| | __/ _ \| '_ ` _ \| |/ / | of Hung Acad. Sci. Tel: +36 52 417-266* | _ | || (_) | | | | | | <| | H-4001 Debrecen FAX: +36 52 416-181 |_| |_|\__\___/|_| |_| |_|_|\_\_| POB 51, Hungary