Installation & Administration Guide

Note: The most current version of these notes is maintained at the QUANTA 2006 website:

http://www.accelrys.com/doc/life/QUANTA2006/

If you are reading this from a CD installation, or a printed or older downloaded copy, this may not contain the most complete information.

This book is for licensees of QUANTA 2006.

To install QUANTA 2006 you should be familiar with basic UNIX" commands and shell environment variables. The examples in this book presume that the C-shell is in use.

If you are installing into a networked environment, the network should be installed, tested, and running before you install this software. Complex installations with multiple license servers may require additional experience with TCP/IP utilities and NFS.

Note: The CNX environment must be initialized before running CNX. To do this, you should add a line to the file exec/cnx.bat to source the appropriate resource configuration file to initialize the CNX environment.

Note: If QUANTA is installed in a directory which has a lengthy path (> ~80 characters), some calculations may fail because the path to the parameter file gets truncated. Be sure to limit path length.

QUANTA Required Software Packages

This page summarizes what software packages need to be installed on the customers system in order to run QUANTA.

Platform Application(s) Package Name Description

Linux, IRIX

compress, uncompress

Linux: ncompress

Needed to uncompress and process .Z input files.

Linux, IRIX

gzip, gunzip

Linux: gzip

Needed to uncompress and process .gz input files.

IRIX

TrueColor mode

See Configuring SGI to run in 24 bit TrueColor mode

Linux, IRIX

MolScript 2.1.2

Needed if you plan to read in MolScript files produced by QUANTA. Download from http://www.avatar.se/molscript/.

Linux

XFree86

XFree86-*

X-Windows environment on Linux

Linux

GNOME

gnome-*

Basic windowing environment needed to run QUANTA

Linux

NVIDIA drivers and OpenGL libraries

Drivers and OpenGL libraries for supported graphics cards supplied by NVIDIA at http://www.nvidia.com/content/drivers/drivers.asp. Needed for high-performance rendering of OpenGL objects.

Linux

Mesa libraries

Mesa

Libraries needed for rendering OpenGL graphics.

Linux WS 3.0 only

OpenMotif compatibility libraries

openmotif21

Libraries needed for rendering some graphical widgets.

Linux WS 2.1 only

OpenMotif libraries

openmotif

Libraries needed for rendering some graphical widgets.

Linux WS 3.0 only

C++ Compatibility libraries

compat-libstdc++

Compatibility libraries needed for running applications on WS 3.0.

Linux

GhostView 3.5.8

gv

User-friendly interface to GhostScript used for viewing PostScript files generated by QUANTA. Downloadable from http://www.rpmfind.net/. Note use the "gv" RPM and not "ghostview".

Linux

GhostScript

ghostscript

Back-end scripting software for viewing PostScript files

IRIX

xpsview

Interface to view PostScript files on SGI IRIX.

Linux

ImageMagick

ImageMagick

Image viewing program used to take screen shots and display them.

Platform	Application(s)	Package Name	Description
Linux, IRIX	compress, uncompress	Linux: ncompress	Needed to uncompress and process .Z input files.
Linux, IRIX	gzip, gunzip	Linux: gzip	Needed to uncompress and process .gz input files.
IRIX	TrueColor mode		See Configuring SGI to run in 24 bit TrueColor mode
Linux, IRIX	MolScript 2.1.2		Needed if you plan to read in MolScript files produced by QUANTA. Download from http://www.avatar.se/molscript/.
Linux	XFree86	XFree86-*	X-Windows environment on Linux
Linux	GNOME	gnome-*	Basic windowing environment needed to run QUANTA
Linux	NVIDIA drivers and OpenGL libraries		Drivers and OpenGL libraries for supported graphics cards supplied by NVIDIA at http://www.nvidia.com/content/drivers/drivers.asp. Needed for high-performance rendering of OpenGL objects.
Linux	Mesa libraries	Mesa	Libraries needed for rendering OpenGL graphics.
Linux WS 3.0 only	OpenMotif compatibility libraries	openmotif21	Libraries needed for rendering some graphical widgets.
Linux WS 2.1 only	OpenMotif libraries	openmotif	Libraries needed for rendering some graphical widgets.
Linux WS 3.0 only	C++ Compatibility libraries	compat-libstdc++	Compatibility libraries needed for running applications on WS 3.0.
Linux	GhostView 3.5.8	gv	User-friendly interface to GhostScript used for viewing PostScript files generated by QUANTA. Downloadable from http://www.rpmfind.net/. Note use the "gv" RPM and not "ghostview".
Linux	GhostScript	ghostscript	Back-end scripting software for viewing PostScript files
IRIX	xpsview		Interface to view PostScript files on SGI IRIX.
Linux	ImageMagick	ImageMagick	Image viewing program used to take screen shots and display them.

Platform requirements

QUANTA requires the following minimum configuration on Linux:

1 GHz Pentium III or higher (32-bit Intel-compatible CPUs only).

512 MB RAM.

Red Hat Enterprise Linux WS 3.0 or WS 4.0 running the Gnome/Sawfish desktop environment.

Nvidia Quadro4 980 XGL graphics card using Nvidia Linux drivers.

Background jobs can be run on servers without the graphics requirements listed above. The other hardware requirements must be met.

Screen resolution of 1280 x 1024.

Disc space: 300MB.

An additional 480MB is required for database.dat (on a separate CD).

A three-button mouse is required (for the IBM Thinkpad a separate three-button mouse is required).

QUANTA requires the following minimum configuration on IRIX:

SGI IRIX 6.5.24 to 6.5.28.

The patches required for SGI workstations are included on the QUANTA CD-ROM. Information on these patches is in the file / CDROM/platform_gifts/sgi/README.

512 MB RAM.

Screen resolution of 1280 x 1024.

Disc space: 270MB.

An additional 480MB is required for database.dat (on a separate CD).

Note: The IRIX version of QUANTA has been tested only on 64-bit machines. This is due to the limitation that CHARMm 32b1 is only available on 64-bit machines. All newer IRIX machines are 64-bit.