Hypercube, Inc. - Physical Chemistry Laboratory | CHEM 435, Lab Reports of Physical Chemistry

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Publication HC50-00-01-00 October 1996

Hypercube, Inc.

HyperChem

Release 5.

for Windows

Getting Started

PRINTED IN CANADA

Copyright © 1996 Hypercube, Inc.

All rights reserved

The contents of this manual and the associated software are the property of Hypercube, Inc. and are copyrighted. This publication, or parts thereof, may not be reproduced in any form, by any method, for any purpose.

HYPERCUBE, INC. PROVIDES MATERIALS “AS IS” WITHOUT WARRANTY OF ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING BUT NOT LIMITED TO ANY IMPLIED WARRANTIES OR CONDITIONS OF MERCHANTABILITY OR FITNESS FOR A PARTICULAR PURPOSE. IN NO EVENT SHALL HYPERCUBE, INC. BE LIABLE TO ANYONE FOR SPECIAL, COLLATERAL, INCIDENTAL, OR CONSEQUENTIAL DAMAGES IN CONNECTION WITH OR ARISING OUT OF PURCHASE OR USE OF THESE MATERIALS, EVEN IF HYPERCUBE, INC. HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES ARISING FROM ANY DEFECT OR ERROR IN THESE MATERIALS. THE SOLE AND EXCLUSIVE LIABILITY TO HYPERCUBE, INC., REGARDLESS OF THE FORM OF ACTION, SHALL NOT EXCEED THE PURCHASE PRICE OF THE MATERIALS DESCRIBED HEREIN.

Hypercube, Inc. reserves the right to revise and improve its products as it sees fit.

Hypercube Trademarks

HyperChem is a registered trademark of Hypercube, Inc. HyperMM+, HyperNewton, HyperEHT, HyperNDO, HyperGauss, HyperNMR and ChemPlus are trademarks of Hypercube, Inc.

Third Party Trademarks

Microsoft, MS-DOS, and Excel are registered trademarks, and Windows , Windows NT, and Windows 95 are trademarks of Microsoft Corporation. MM2 is a trademark of Dr. Norman Allinger, University of Georgia. CHARMm is a registered trademark of Molecular Simulations Inc. IBM is a registered trademark of International Business Machines Inc. All other brand and product names are trademarks or registered trademarks of their respective holders.

Introduction

Welcome to HyperChem®, the molecular modeling and

simulation software that lets you perform complex chemical

calculations on your desktop computer. HyperChem comes with

three manuals: Getting Started , Reference , and Computational Chem-

istry.

Getting Started contains the following parts:

• Chapter 1, “ Installing HyperChem ,” contains information on

installation procedures, system requirements, starting Hyper-

Chem, and product support.

• Chapter 2, “ Learning HyperChem, ” contains four tutorials. The

first tutorial introduces the HyperChem interface and menu

system; the second focuses on chemical calculations; the third

focuses on ab initio quantum mechanical calculations; the

fourth gives instruction in communicating with HyperChem

from other software.

• An index, which covers the topics discussed in Learning Hyper-

Chem.

Reference contains the following parts:

• “ Reference ,” which discusses HyperChem features and general

procedures. Use this manual to find in-depth information on

any topic.

• A comprehensive glossary, which lists important terms and

concepts used in the HyperChem documentation.

• A master index, which covers Getting Started , Reference , and

Computational Chemistry.

Introduction

Computational Chemistry contains the following parts:

• The Practical Guide gives you an overview and introduction to

the calculations you can run with HyperChem.

• Theory and Methods is a technical reference, giving you detailed

information on the specific implementation of calculations in

HyperChem. You can find information here on customizing

HyperChem.

• An index, which covers the topics discussed in Computational

Chemistry.

HyperChem’s standard manual set also includes on-line documen-

tation. Use the HyperChem on-line Help to give you quick access

to information as you work in HyperChem.

Readme.txt contains information on late developments not

included in the printed manuals.

4 Chapter 1

System Requirements

your computer before installing HyperChem. Some versions of

HyperChem may run under only some of these operating systems.

Operating System Software

You must have Version 3.1 or later of DOS to run HyperChem for

Windows; we recommend you use Version 5 or higher. If you have

Windows NT or Windows 95, you do not need DOS.

HyperChem® requires the following minimum equipment:

Computer

IBM®, COMPAQ®, Hewlett-Packard®, NEC®, or a true 386 or 486

or Pentium or P6 compatible CPU (80386™ CPU must be step B

or higher).

Math Coprocessor

An Intel® 80387™ math coprocessor or equivalent. On the

80486 DX, Pentium, and P6, the math coprocessor is an integral

part of the chip. Computers using Intel 80486 SX require an 80487

SX coprocessor.

Memory

At minimum, you must have 8 MB of random access memory

(RAM). If you want to study large systems, we recommend that you

have at least 16 MB.

Storage/Disk Drive

We recommend you have a hard disk with at least 32 MB free.

HyperChem program files require approximately 12 MB, and

all of the sample files and supplementary need about 20 MB.

Display

HyperChem supports video displays that are compatible with

Microsoft® Windows™, including IBM Video Graphics Array

(VGA or Super VGA). We strongly recommend a color display

capable of displaying at least 256 simultaneous colors.

Installing HyperChem 5

Registering HyperChem

Pointing Devices

You must have a Microsoft Mouse, or other pointing device com-

patible with Microsoft Windows.

Optional Hardware

You can use the MS® Windows settings to add and choose a

printer if you want to print the molecular images created with

HyperChem.

Starting HyperChem

Your HyperChem package includes a license agreement that you

should read carefully. It explains our obligations to you, and yours

to us. After reading the agreement, fill out the Registration Card

and mail it back to us.

If You Have a Hardware Lock

If your copy of HyperChem includes a hardware lock (which will

be the case unless you are using a network version of the software),

please read “Hardware Locks” on page 9 before installing Hyper-

Chem.

Installing HyperChem

The HyperChem setup program decompresses HyperChem files

and copies them to your hard disk.

HyperChem is released on CD-ROM or in 3 1/2-inch disk format.

Normally, you run the setup program from a CD drive (usually

drive D) or a floppy disk drive (usually drive A or drive B). The fol-

lowing steps refer to drive D. Use the drive that corresponds to your

release disk format and machine.

To install HyperChem:

1. Place the CD, or Disk 1, in your drive.

2. In Windows 95 or Windows NT 4, click on Start on the Task-

bar, and choose Run. In Windows 3.1x or Windows NT 3.51,

Installing HyperChem 7

Sharing System Files on a Network

The HyperChem Installation Type dialog box appears. which

provides options for installation of HyperChem. If you are

installing from floppy disk, the Express option is the same as

full installation into a single directory. If you are setting up to

use a networked copy of HyperChem, only local configuration

files will be copied to the directory that you specify.

7. Choose the appropriate installation type and then follow the

on-screen instructions.

Important : HyperChem requires Initialization Files, Executable

Files, and Parameter Files to operate properly. If you do a cus-

tom installation and you do not install these options, you

must indicate in the Location text boxes where the current ver-

sions of these files reside. This information is saved in win.ini

regardless of whether or not the options are checked.

Note : If something goes wrong during the installation, or if

you want to quit before the installation completes, L-click on

Cancel or press [Esc]. To stop the installation, L-click on Yes or

press [Return]; to resume the installation, L-click on No or press

the [N] key. Some files will be left on your hard disk. You can

delete these files or restart the install program. When you

restart, the program copies over the existing files, unless the

options or destination are different.

When the software is installed, the HyperChem Setup Comple-

tion dialog box appears. This reminds you to complete your

HyperChem registration card and install the hardware lock

before you run HyperChem (if you have a locked version of the

software).

8. Choose OK.

If you specified a full installation, or a custom installation with

executable files, a HyperChem group and icon is added to the

Program Manager. If you use Windows 95 or Windows NT 4,

you can create a shortcut to start HyperChem directly from

your Desktop.

Sharing System Files on a Network

You can share HyperChem files over a network by installing

HyperChem on a network mountable disk drive. Each licensed

user’s PC can then access HyperChem by mounting the network

8 Chapter 1

Registry Settings

drive containing the HyperChem files. If the version of

HyperChem is locked, each PC running HyperChem requires a

hardware lock if it cannot get a license to run from the network.

The server does not require a hardware lock if it will not be used to

run HyperChem.

HyperChem requires three groups of system files: initialization,

executable, and parameter files. If these are installed on a net-

worked drive, a licensed user needs to install only the initialization

files and specify the location on the network drive for the execut-

able and parameter files.

We recommend that shared system files have read-only access

when they are network mounted. If you want to modify personal

copies of parameters, you should install parameter files in addition

to initialization files in a nonshared location. If you want modified

or additional parameter files to be available to all network users,

you should put these files in the shared network location, and

make them read-only as well.

Registry Settings

In Windows 95 and Windows NT, the HyperChem setup program

creates entries in the Registry for all of the settings that Hyper-

Chem needs to find its files and to open the workspace with the

same options as when it was last closed. You can change settings

in the Registry by clicking on the Start button on the taskbar,

opening the Run dialog box by selecting Run, and entering regedit

in the text box.

Win.ini Settings

In Windows 3.1x, the HyperChem setup program adds five lines to

the Microsoft Windows win.ini file. If you installed HyperChem in

the HYPER directory on drive C:, the following lines appear:

[HyperChem]

ChemPath=c:\hyper

ChemIniPath=c:\hyper

ChemExePath=c:\hyper

ChemParmPath=c:\hyper