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PREDICTIONS.tar.gz (683.2 kB)
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| Name | Modified | Size | Downloads / Week |
|---|---|---|---|
| Molpak | 2015-03-12 | ||
| MOLPAK.pdf | 2015-03-12 | 209.0 kB | |
| INTRODUCTION.pdf | 2015-03-12 | 103.8 kB | |
| README.txt | 2015-03-12 | 2.2 kB | |
| Totals: 4 Items | 315.0 kB | 8 |
The compressed tar file "PREDICTIONS.tar.gz" contains the various programs and script files required to run the molpak/pmin or molpak/dmacrys (dmacrys is not included) structure prediction routines. Do the following... (1) gunzip PREDICTIONS.tar.gz. (2) tar -xvf PREDICTIONS.tar These steps create the "PREDICTIONS" directory which will contain the "MOLPAK", "PMIN","UTILITIES", and "new-U" subdirectories and several files. The PREDICTIONS directory and each of the subdirectories contain "compile-all" files to compile and link programs in the various directories. Before compiling and running, you must replace the name of our compiler with the name of your compiler in all of the compile-all files. We use "lf95". There are several programs and scripts in the UTILITIES subdirectory. It is necessary to change the name "PREDICTIONS" to the name of the directory in which the programs, etc will reside for subsequent execution. For example, our directory is named "/export/software/PREDICTIONS". This is done by the following steps --> (1) replace "lf95" with your compiler's name in compile-all in the top directory, here assumed to be PREDICTIONS (2) copy all files in new-U to UTILITIES --> "cp new-U/* UTILITIES/." (3) ./compile-all --> compiles and links the program "renaname-dir.f90" (4) ./rename-dir.com --> this changes all the occurrences of "PREDICTIONS" in the needed files in UTILITIES to "/export/software/PREDICTIONS" or whatever directory you happen to be in when you do ./rename-dir.com. Establish the following aliases... alias transform /export/software/PREDICTIONS/UTILITIES/transform.exe alias prepare-files /export/software/PREDICTIONS/UTILITIES/prepare-files.exe alias make-files /export/software/PREDICTIONS/UTILITIES/make-files.com alias chem3d /export/software/PREDICTIONS/UTILITIES/chem3d.exe alias summarize /export/software/PREDICTIONS/UTILITIES/summarize_tab.com alias resort-summarize /export/software/PREDICTIONS/UTILITIES/resortsummarize.com The aliases facilitate executing the various calculations. For example, to perform molpak/pmin calculations, just type "make-files" and answer the questions that follow. EXAMPLES are provided. GOOD LUCK!