AMPAC 8 with Graphical User Interface Release Notes - Windows NT/2000/XP ---------------------------------- Copyright (c) 1996-2005 Semichem, Inc. All Rights Reserved. AMPAC 8 requires Windows NT, Windows 2000, or Windows XP to run. (Older versions of Windows, such as Windows 95, Windows 98, and Windows ME may work but are no longer officially supported.) It is recommended that all available service packs and critical updates be installed prior to using AMPAC. These patches and updates can be accessed directly from the Microsoft web-site at: http://windowsupdate.microsoft.com/ If problems with AMPAC occur, make sure that you have installed all of these patches prior to contacting Customer Support. Installation ------------ Install AMPAC 8 by running the self-extracting executable installer file (e.g., Ampac-8_16_7-win32.exe). Installation requires administrator privileges. Prior to launching the installation, make sure that there are no other applications running. In order to run AMPAC 8 or the AMPAC 8 GUI (AGUI), a license key file must be obtained from Semichem, Inc. Place this file in the root AMPAC 8 folder (the folder containing ampac.exe) and make sure that the file is named "ampac.key". If the ampac.key file becomes corrupted due to email handling or file transfer and is preventing AMPAC 8 from running, the keycleaner utility may be able to fix this problem. (See Troubleshooting below.) Running AGUI and AMPAC ---------------------- Launch the AGUI either by running the agui.exe file in the AGUI folder or by selecting one of the shortcut icons created during installation of AMPAC 8, e.g., select Start->Programs->Ampac 8.16->Agui from the taskbar. Double clicking on a valid AMPAC file (*.dat, *.out, *.vis, and *.arc) will cause the AGUI to launch and the file(s) to be automatically loaded. Double clicking on a valid AMPAC file when the AGUI is already active will simply cause it to be opened by the current AGUI session. Once AGUI is running, select "Help->Agui Help..." from the main menu for further help in using AGUI. From AGUI, select "Help->Ampac Help..." for detailed information about AMPAC 8. AMPAC 8 may be used directly, without using AGUI. Launch AMPAC 8 either by running the ampac.exe file in the Ampac folder or by selecting one of the shortcut icons created during the installation, e.g., select Start->Programs->Ampac 8.16->Ampac from the taskbar. Multiple files can be selected and will be run sequentially. If you have any questions or experience any problems with installation or execution of AMPAC 8, please contact Semichem, Inc. Customer Support at (913) 268-3271 or support@semichem.com 32-bit Executable Limitation ---------------------------- Windows is a 32-bit operating system, which means that there is a limitation on addressable space that can prevent very large jobs from running. The exact limitation depends on the specific job but some general guidelines can be given. For a simple optimization with no C.I., the 32-bit limitation is around 1,000 atoms. For small molecules, 32-bit addressing limits C.I. to around 5,000 microstates. File Extensions --------------- By default, Windows will hide the file extension for all known extensions. This is inconvenient because it makes it difficult to distinguish between the *.dat, *.out, *.arc, and *.vis files corresponding to the same job. Fortunately, this behavior can be easily changed. Starting from the menu at the top of any open explorer window select Tools->Folder Options...->View. From this menu under "Advanced settings," unselect the check box corresponding to "Hide file extensions from known file types". After clicking "OK" to dismiss the dialog, file extensions for all files should now properly display. =============== Troubleshooting =============== Missing license key file ------------------------ Symptom: AGUI reports "Failed to locate ampac.key" or AMPAC output file reports "### ERROR OPENING AMPAC.KEY FILE" For either of these two errors, the program was not able to locate the necessary ampac.key file. If you do not have this file, you will need to contact Semichem's Customer Support to get one. If you already have a valid key, it must be located in the correct directory to allow AGUI and AMPAC to run properly. The ampac.key file must be located in the base directory of the AMPAC installation (i.e. in the same directory as ampac.exe). By default, AMPAC is installed at "C:\Program Files\Semichem, Inc\Ampac-8.X", where X is the version number. Corrupt or invalid license key file ----------------------------------- Symptom: AGUI reports "Error! Invalid KEY File" or AMPAC output file reports "### AMPAC.KEY FILE IS INVALID" In the process of emailing the ampac.key license file or in transferring it from one machine to another, the file may become corrupted. The program, keycleaner.exe, is a special utility that is designed to fix the most common cases of corrupted key files. This utility may be launched using shortcut icons created during installation of AMPAC 8, e.g., select Start->Programs->Ampac 8.16->Keycleaner, beginning with the Start button on the taskbar. Alternatively, keycleaner.exe can be found in the main AMPAC directory and launched directly. Once keycleaner is launched, it will prompt the user for the name of the key file to be cleaned. Use the file dialog to select the AMPAC directory and select the ampac.key file that you received from Semichem. If keycleaner reports "Key file was successfully cleaned" then it was successful and you should be able to use AMPAC and the AGUI. If AMPAC or AGUI continues to report the same error, then contact Semichem Customer Support for help. If keycleaner.exe reports "Key is corrupted! Unable to clean." then either it is a bad file or unfixable. In this case, contact Semichem Customer Support for a new key. Unable to automatically open ampac.chm help file ------------------------------------------------ Symptom: ChemDraw launches and reports "This does not appear to be a CS Chemdraw Document" The chm file extension is associated by Microsoft Windows with "compiled html" files. The ampac.chm file is a "compiled html" file and so double-clicking on it should cause it to be automatically opened by Window's hh.exe program. Users of CambridgeSoft's ChemDraw may experience problems because ChemDraw also associates the chm extension with its own files. A discussion of this problem and resolution may be found at: http://www.cambridgesoft.com/services/answers.cfm?PRID=346&FID=2&OS=1 or by going to their home page http://www.cambridgesoft.com/ and searching through the help documentation.