Getting started using PARAM

Download and Unpacking

First, create a folder for use in PARAM work.  A suitable name might be para
Obtain the source code and reference data.  These are only available commercially under a non-redistribution license.

If a folder already exists for program files, then put the files in PARAM.zip into that folder. 

If such a convenient folder does not exist, then go to para and create a sub-folder called programs. Put the files in PARAM.zip into that folder.  Add the location of programs to the PATH.  This is done by editing the System Environmental Variable "PATH", by adding ";C:\para\programs" to the end of the Environmental Variable.

Extract all the files in FILES.zip to para

Creating an easy-to-use DOS prompt

All work involving PARAM is done at the command prompt level.  Although running from the command prompt is straightforward, by preparing a suitable icon the ease of use of the command prompt can be improved.  The steps involved in preparing the icon are as follows:

Paste a shortcut to the command prompt on the desktop.
Open the icon by double-clicking.
Right-click on the blue bar at the top and select "properties."
In "Font" chose "Lucida Console", bold, size14.
In "Layout" chose "Screen buffer size" Width: 107; Height: 6000; "Window size" Width: 107; Height 50; "Window position" -4, -4, uncheck "let system position window"
In "Colors" chose "Screen background" as white (255,255,255), "Screen text" as black (0,0,0).
Click on "OK", then chose "Modify shortcut that started this window."

Double click on the icon to get the DOS prompt.

Check that the programs work

Open a Command Prompt window, and go to para\normal_data .  Check that the command select works, by typing the word "select" at the prompt.  This should result in the message:

"Select can be used with arguments 'and', 'only', 'not', or 'all'
For example 'C:\\Select and'
The default, used here, is 'Select and'
Enter chemical symbols for search"

If the response: "'select' is not recognized as an internal or external command, operable program or batch file." is obtained, then the programs are not in the PATH.  Correct this fault.  When the correct response is obtained, type in the text "H C N O" followed by a return.  This should result in output that looks like this:

NO. OF HEATS: n, DIPOLES: n, I.P.s: n, GEOREFS: n

At this point, the program "select", and hopefully all the other programs, works.

All the following checks can be run in any order.  The FILES.zip file contains all the files needed.  If any test fails, some of the files used by other tests might be damaged, so a clean extraction from FILES.zip should be done whenever a failure occurs.

 Check the reference data

In para\normal_data . enter the command 'files'.  This should over-write the already-existing file "files.out"

Run the various programs 'and', 'only', 'not', and 'all', using different options.  After each test, check the contents of the file "bits".

Check that the parameter optimizer in PARAM works

In para, read the file Optimize_h.dat.  Then run it using the command 'PARAM optimize_h'

Check that the survey function in PARAM works

In para, and using PARAM, run the data-sets PM6, PM3, and AM1.

Compare methods AM1, PM3 and PM6

In para, run the program 'stats' using arguments PM6, PM3, and AM1, i.e. the command would be "stats PM6 PM3 AM1". When the program asks for the list of elements, type "not Be" followed by a return.

 

 

 

 

 

 

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