Description

AMPAC is a fully-featured semiempirical quantum mechanical program. It also includes a graphical user interface (GUI) that builds molecules and offers full visualization of results.

Version

Type ampac help at the prompt for the current version and a brief help message. Type quit to quit the ampac session.

How to Use

Source the appropriate settings file. For csh/tcsh users, either type at the prompt or include in your .cshrc file

source /local/Ampac-8.16/init_ampac.csh

For sh/bash users, either type at the prompt or include in your .profile file

. /local/Ampac-8.16/init_ampac.sh

Then type the appropriate command (see below).

AMPAC can be run standalone or as a GUI through the X-windows interface (see here for more information about X-windows on Helix Systems).

Commands

ampac	Execute AMPAC input files.
acubegen	Writes a cubefile (Gaussian-style) given a .vis file from an AMPAC calculation.
agui	Launch the X-windows GUI to AMPAC.
arc2dat	Strips the information from a .arc file and writes a .dat file. This utility is useful for running new calculations using previous geometries.
catcsm	Strips the information from a .csm portable binary file and writes it to an ASCII file.
haltampac	Finds the AMPAC jobs currently running over which the user has control and provide the option to halt one or all of them
mampac	Will execute one at a time and in alphabetical order all AMPAC (.dat) files in the current directory. This utility produces a MAMPAC.LOG file summarizing the progress of the AMPAC calculations.
rm_ampac_results	Remove various result files produced by AMPAC.
visdump	This utility will convert the binary .vis file to a plain text format for inspection. The output can be quite verbose.

Documentation

AMPAC 8 User Manual
www.semichem.com
AVS FAQs