AMPAC
by Semichem, Inc.
AMPAC, by Semichem, is fully-featured semiempirical quantum mechanical program. AMPAC comes with an easy to use grahical
user interface that is also compatible with Gaussian 09. Ampac is available on Linux (x86, x86_64, ia64) , Mac OS X (PPC and intel), Windows, AIX and IRIX platforms.
Running AMPAC/AMPAC GUI on medusa
You will need to add the following lines to your .bash_profile file:
export AMPAC_DIR="/usr/local/Ampac"
export AGUI_DIR="$AMPAC_DIR/agui"
You will also need to add $AMPAC_DIR/exec to your path:
PATH=.:$PATH:$AMPAC_DIR/exec
To start the AMPAC GUI type:
agui at the prompt
Running AMPAC/AMPAC GUI on chmsgi or any SGI machine that is running IRIX 6.5 or later and has chmsgi:/chem mounted you will need to add the following line to your .cshrc or .tcshrc file:
source /chem/Ampac/Ampac-9.2/init_ampac
To run the AMPAC GUI type
agui
You can submit interactive ampac jobs from the GUI, but I have found that the processes have very low priority, and therefore, run very slow.
I suggest that you set up your input files with the interface and run them from the command line.
To run AMPAC jobs from the command line you will need to have the following line in your .cshrc or .tcshrc file:
source /chem/Ampac/Ampac-9.2/init_ampac
To run a calculation, type:
ampac filename ,where filename is the input file and must end in .dat (filename.dat).
Obtaining AMPAC for a linux, sun, or windows system located on the TAMU campus (coming soon)
Trouble-Shooting
ampac: Command not found or agui: Command not found.
The source command that you created in your .bash_profile, .profile, .cshrc, or .tcshrc is either incorrect or has not been activated yet. Check the line in your .cshrc (.tcshrc)
file and make sure it matches the commands given above. To activate the modified .cshrc (.tcshrc) you may log out and log back in or simply type:
source .cshrc,
source .tcshrc,
. .bash_profile,
. .profile
This will activate any changes made to your .cshrc (.tcshrc, .bash_profile, or .profile) file.
