2.0.4 December 1997

Written by Marcio Cyrillo - cyrillo@ifi.unicamp.br

This software was developed as part of my master thesis project under the supervision of Prof. Dr. D.S. Galvao (galvao@ifi.unicamp.br) at Gleb Wataghin Institute of Physics, State University of Campinas, Brazil. Supported by the Brazilian Agency CNPq

What's HyperSpin?

HyperSpin is a full 32-bit DDE client for HyperChem and allows conformational search of one or more selected dihedrals. The full phase space of three dihedrals can be analyzed with xyz text files and Mathematica(TM) notebooks to visualize the surfaces being generated. Minimization of a selected variable is automatically done with interpolation. With Molecular Mechanics it is possible to view on-line graphing of specified variables.

HyperSpin development started in April 1997. The version zero was written using Pascal for DOS. Then I moved to Visual Basic 3 and wrote version 1.0 which is a 16-bit interface that can run over Windows 3.11; However this version has been abandoned with many unfixed bugs since I moved to VB 5.0 (professional) which resulted in the present 32-bit version.

System requirements:

Windows 95 (any language) with English set as default language on the control panel.

Resolution 800x600 or greater.

HyperChem installed. Tests were done with HyperChem 3, 4 and 5.02. The full features are for HC 5.02 (Thanks to evaluation copy provided by HyperCube).

Attention:

HyperSpin is totally free of charge and I intend to keep it so for all HyperChem users under the condition of proper acknowledgments.

If you publish any material using HyperSpin please cite the following:

Real Time Graphical Interface Add-on to HyperChem(TM) (HyperSpin). M. Cyrillo and D.S. Galvao, to be published.

How to get a copy of it?

You can request the software via e-mail: cyrillo@ifi.unicamp.br (subject: "HyperSpin request") or download it directly from the following web sites:
http://www.hyper.com/support/software/Other/other_index.html

http://www.ifi.unicamp.br/~cyrillo/hyperspin/hspin.html

In order to provide all bug reports and new releases to potencial HyperSpin users, please provide the following information:

Name:
e-mail:
homepage:
address: (full)
pc model:
HyperChem version:

and send it by e-mail to cyrillo@ifi.unicamp.br with the message subject "HyperSpin user".

I would appreciate very much if you could send me a postcard from where you are to the following home address:

Package Components:

HyperSpin package is composed of 5 components that can be accessed from "Start/Programs/HyperSpin 2.0 (32-bit)" folder on Windows 95 desktop:

1. Script Editor

It is the first program you have to run, because it sets some important ini files to other package components. With Script Editor you can set all information to generate scripts and set HyperChem to do a conformational search. In its window you can see three "folders" named as the following:

• 1. Setup HyperSpin calculation
• 2. Setup HyperChem calculation
• 3. Setup scripts.

All information within these folders can be saved in HSE files that are simply text files saved with the option "Edit/Save HSE file" and loaded with "Edit/Open HSE file". The getting started section of this file will explain how to use HyperSpin asking the user to open some HSE files found in the directory "c:\hspin\samples" and study their effects.

The only thing you have to do in order to get HyperChem ready for HyperSpin calculations is to fill in all the required fields and click the "Go" button (3rd SEF)

2. HyperGraph

It is available for Molecular Mechanics calculations only. As HyperSpin executes scripts and calculations are being done, one is able to see on-line plotting of two selected energy variables. It has options to manipulate the graphic and HyperSpin results.

In order to use it one has two alternatives:

• 1. By checking the option "Prepare HyperGraph" on the third SEF. When Script Editor is done, it will automatically run HyperGraph and connect it to HyperChem
• 2. By running it directly and connecting it to HyperChem manually just before starting any calculation in HyperChem.

3. Last Calculation Results

It simply shows information about the last calculation you have done with HyperSpin.

4. LogViewer

It is an application to monitor HyperChem logfiles showing their contents as soon as any changes occur. You can execute it directly or by checking the item logfile on the 2nd SEF and then by clicking the button with the image of "windows explorer" icon in the up toolbar.

5. HyperRemote

Its main window is also composed of three "folders", now let us name them HRF. In the first HRF you have what I think is a fundamental tool for HyperChem interface developers: the full control of ALL hyperchem 5.02 DDE messages (future updates can be made in the file "c:\hspin\remote.ini"). One can read HyperChem variables and execute DDE commands by simply dbl clicking an element in the list box that contains DDE messages previously selected in menus that mimic all HyperChem default menus.

In the second HRF you have a picture of HyperChem settings and for versions greater than 4.5 it is possible to on-line monitor all HyperChem energy variables.

In the third HRF it is shown the HyperSpin settings. If you are doing a 2D conformational search for example, it will be possible to view the values for the dihedrals as they change.

Warning:

All these "modules" are still under test. please Report bugs to: cyrillo@ifi.unicamp.br (subject: "bug report")

Getting started:

You are going to use HSE files to explore HyperSpin potential. Althogh HyperSpin is capable to detect many HyperChem initialization status, I recommend oppening HyperChem and loading some molecule in its workspace before starting HyperSpin Script Editor. This will be avoid many undesirable communication problems.

The molecule we are going to work on is
"c:\hspin\samples\hyperspin.zmt" but you do not need to load it. It will be loaded when you load a HSE file.

As said before you have to fill in the fields and click the "Go" button on the 3rd SEF in order to set HyperChem to HyperSpin calculations. One way to do that is by loading a HSE file and then clicking "Go". To get in touch with HyperSpin capabilities, try out the following HSE files found in the "c:\hspin\samples" directory:

• 1. One dihedral search with HyperGraph viewing
  c:\hspin\samples\hspin.hse
• 2. Three dihedral search, one each time. (1D search)
  c:\hspin\samples\1D.hse
• 3. Two dihedrals in full phase space search. (2D search)
  c:\hspin\samples\2D.hse
• 4. Three dihedrals in full phase space search. (3D search)
  c:\hspin\samples\3D.hse
• 5. One dihedral search with all conformers being saved
  c:\hspin\samples\conformers.hse

In the final of each calculation a HyperSpin window will appear giving the calculation results and allowing data viewing. Read carefully all information provided by it because it will tell you where to find all files generated by the program in each situation.

From the author:

I would like to say that I hope you will enjoy the software as well as feel free to ask me about anything related to it. Please notice that this is a very preliminary manual version, in a near future a more complete manual will be available.

Acknowledgments:

I am very thankful to Douglas S. Galvao who has brought me into the fascinating world of theoretical Chemistry since March 1997 and encouraged me to develop the softwares we are using in our research group.

I would like to thank also Sand Yates from University of Edinburgh (UK) who first tested the software for me and Krassimir Stavrev from HyperCube staff for his efforts to make HyperSpin available in HyperChem web page.