Preamble Installing PARAM PARAM Documentation
PARAM consists of a set of folders that have a highly rigid structure that is designed to simplify the process of parameter optimization. Each top-level folder performs one complete function, and the various command files within PARAM are written so that these functions can be used efficiently.
PARAM is defined for use in Windows operating systems only. To run PARAM jobs on other OS, set up the folders and files on a Windows system, then copy the files to the other OS. Run the PARAM jobs there, and copy the results back to the Windows OS.
In the documentation on PARAM, the word "PARAM" will be used in three different ways, these are: (1) The name of the top folder where the PARAM structure starts. (2) The entire folder structure, i.e., the top folder, PARAM, plus all the sub-folders underneath it, plus the contents of all these folders. (3) The program PARAM that is used for parameter optimization, surveys, etc. When reading the documentation, the way in which the word PARAM is used should indicate which of these three meanings is intended. That is, the context should indicate whether "PARAM" refers to the program, the structure or the top-most folder.
Before starting the installation of PARAM an Environmental Variable must be set. This variable, PARAM_Start, defines the path to where the folder PARAM is located. To do this, (A) Open the Control Panel, then System Control Panel, then Advanced system settings, then Environment Variables, then in User variables click "New" and define the variable name as PARAM_Start and define the Variable value as the location of PARAM, e.g., C:\Users\JohnSmith\PARAM Save the changes by clicking on "OK" until you're back at the Control Panel, then close it.
The FIREFOX web-browser is very useful for inspecting data files and results. Firefox uses JSmol, which will be installed in the top-most folder, "PARAM", but it is installed as a hidden file because there is never any need to look at it. Also by default, HTML files that use JSmol are stored in folders that are located two levels below "PARAM". This arrangement allows HTML files to use JSmol by simply clicking on the the appropriate entry. If a folder at a different, lower, level is to be used for holding HTML files, then navigate to "Bin and cmd" and edit and run " JSmol - set up links.cmd"
By default, FIREFOX is able to display HTML files on the Internet that contain JSmol instructions, e.g., Benzoic acid, however local HTML files that contain JSmol instructions can't be displayed. JSmol uses a non-standard feature of FIREFOX and before JSmol will work locally, a switch in FIREFOX must be changed from TRUE to FALSE. To do this, open Firefox. Go to the URL about:config (type this in the URL bar at the top of the Firefox window.) Set the switch "security.fileuri.strict_origin_policy" to "false" - this can be done by clicking on the switch. After this change is made FIREFOX will be able to display local files.
Open the PARAM Zip file and extract all the files. The top folder, PARAM, should be in the location defined by PARAM_Start.
Put a shortcut on the desktop that allows the command prompt to be run. To do
this:
(A) Copy the file "PARAM\Source Code\Bin and cmd\setupdos.cmd" and paste a
shortcut to it on the desktop.
(B) Edit the shortcut on the desktop to delete the text "Source Code\Bin and cmd"
from the "Start in" folder.
This makes PARAM the default starting folder for the command prompt.
(C) To make the folder look nice, edit the
Options, Font, Layout, and Colors. Good
starting options are:
Options: check QuickEdit mode and check Insert mode
Font:
Lucida Console, bold font, size 14
Layout:
Screen buffer size: Width 235, Height 6000
Window size: Width 90, Height: 80
Window position: Left 6, Top 4.
Uncheck "Let system position window"
Color:
Screen text: Red = 0, Green = 0, Blue = 0
Screen background: Red = 255, Green = 255, Blue = 255.
If the window that is generated by these options is not acceptable, edit the options and make a new window.
Copy the folder PARAM and paste a shortcut to it on the desktop. One at a time, copy the files files.cmd, SetUpMap.cmd, and Stats.cmd, and paste shortcuts onto the desktop
The next few steps are optional. Each step creates a set of files that are useful for quickly examining various files.
Running "Populate HTML files.cmd" (this file is in folder "%PARAM_start%\Source Code\Bin and cmd") creates a large number of files in the HTML folder. These files allow the reference data files to be examined easily. "Populate HTML files.cmd" takes only a minute or two to run.
Running Construct_intermolecular_interactions.cmd generates calculated heats of interaction for eight methods for seven sets of systems that involve non-covalent interactions. This takes about two minutes to run. After Construct_intermolecular_interactions.cmd has been run, run Analyze_intermolecular_interactions.cmd. This will make a single table summarizing the accuracies of the different methods, along with a set of tables supporting giving results for individual heats of interaction. Analyze_intermolecular_interactions.cmd takes only a few seconds to run.
Construct_survey_organic.cmd takes a long time, typically several hours, to run. The geometries of a set of over 4,700 chemical systems limited to the elements H, C, N, O, F, Cl, Br, I, S, and P only, are run using eight methods. Analyze_organic.cmd then runs a statistical analysis of the results. Because Construct_survey_organic.cmd takes so long, it should normally only be run when new systems are added to the set of reference data. During parameter optimization, and when no new systems are being added, only the method being worked on needs to be re-run. This can be done by moving to "PARAM\Analysis\Survey organic" and running MOPAC with the file PM8.dat.
All documentation on using the PARAM structure is in %PARAM_Start%\Documentation. Where appropriate, a mirror copy of individual documents can be found in various folders. Manuals on MOPAC and PARAM are also available on the internet.