JCE Software, 999902: Torsional Angle Driver (TorAD) System for HyperChem/Excel

Torsional Angle Driver (TorAD) System for HyperChem/Excel

Ronald Starkey
Department of Chemistry, University of Wisconsin-Green Bay, Green Bay, WI, 54311-7001

Note:
This program is included in the Advanced Chemistry Collection (SP-28).

To Order Advanced Chemistry Collection

The torsional angle driver system for HyperChem/Excel is a package of several Excel spreadsheets and macro programs to be used with HyperChem to obtain and plot information, such as total energy, for the conformations that result from a 360 degree rotation about a torsional angle system in a molecule. The TorAD system also includes several HyperChem scripts to facilitate its use.

TorAD was developed for use in the undergraduate organic chemistry laboratory. The results obtained with TorAD could be obtained manually with HyperChem, but it would take considerable time and would not be instructive to the students. Use of the TorAD system allows students to spend their time on the more important aspect of conformation analysis--interpretation of results.

The Excel spreadsheet/macro programs in TorAD include:

Tor_xl_a and tor_xl obtain and plot the total energy at five-degree torsional-angle intervals. The calculation method, the torsional-angle restraint, and the structure to be used at each angle can be set by the user. The advanced version, tor_xl_a, which requires HyperChem 4.5 or later, also allows each torsional-angle structure to be saved for later recall as individual structures or, using a HyperChem script, in a movie format. It also provides a rapid scan of the 360 degree rotation where only single-point calculations, rather than geometry optimizations, are performed. The tor_xl system will perform routine tasks in a manner suitable for most instructional settings.

Tor_Comp performs molecular mechanics optimizations at five-degree intervals and obtains and plots four energy parameters: total, torsional, nonbonded, and bond (bend plus stretch) energy as a function of torsional angle. The calculation method and the restraint can be specified.

TorDipol produces a plot of the total energy and the calculated dipole moment at five-degree steps of the torsional angle. The default calculation is the semi-empirical AM1 method, but other methods can be used. The calculation method and the restraint can be specified.

Tor2_180 and Tor2_360 rotate two torsional angles to provide a 3D-plot of the resulting total energy surface. Tor2_180 performs a 0 to 180 degree rotation, in ten-degree steps, on each of the two torsional angle systems (tor1 and tor2) selected. Tor2_360 will do a -180 to +180 (360 total) degree rotation of the two torsional angles in twenty-degree steps. Both tor2_180 and tor2_360 provide an x, y, z plot (x = angle 1, y = angle 2, z = energy) and a topo plot (x = angle 1, y = angle 2, z = topo lines and color coding). The molecular mechanics method and the restraint can be specified.
Hardware and Software Requirements

These programs require a version of HyperChem 4.0 or later that supports DDE. Also required is Microsoft Excel 5.0 or higher. HyperChem and Excel are not included with the issue.

Computer: Windows Compatible
CPU: 80486 or higher
RAM: ł 16 MB
Drives: Hard Drive, High-density (1.44MB) floppy drive
Free Disk Space: 1 MB*
Graphics: ł256 colors, 640 x 480
Operating System: Windows 3.1x, Windows 95, Windows 98, or Windows NT
Other Software (not included): HyperChem 4.0 or later (4.5 or later is required for Tor_xl_a), Microsoft Excel 5 or later

*Does not include space required for HyperChem and Excel.

First Published: February 99
Citation: Starkey, R. Torsional Angle Driver (TorAD) System for HyperChem/Excel J. Chem. Educ. Software 999902
Keywords: Lecture Aid; Computer Room; Simulation; Organic; Molecular motion; Rotation about Torsional Angle

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JCE Online | Journal | Software | Internet | Happenings | About JCE | Contact JCE

Last Updated: July 19, 2001
Created: January 6, 1999 Created by: N. S. Gettys
Comments to: jceonline@chem.wisc.edu

© 1997 Division of Chemical Education, Inc., American Chemical Society. All rights reserved.



Torsional Angle Driver (TorAD) System for HyperChem/Excel
Ronald Starkey Department of Chemistry, University of Wisconsin-Green Bay, Green Bay, WI, 54311-7001

Note:	This program is included in the Advanced Chemistry Collection (SP-28). To Order Advanced Chemistry Collection

The torsional angle driver system for HyperChem/Excel is a package of several Excel spreadsheets and macro programs to be used with HyperChem to obtain and plot information, such as total energy, for the conformations that result from a 360 degree rotation about a torsional angle system in a molecule. The TorAD system also includes several HyperChem scripts to facilitate its use. TorAD was developed for use in the undergraduate organic chemistry laboratory. The results obtained with TorAD could be obtained manually with HyperChem, but it would take considerable time and would not be instructive to the students. Use of the TorAD system allows students to spend their time on the more important aspect of conformation analysis--interpretation of results. The Excel spreadsheet/macro programs in TorAD include: Tor_xl_a and tor_xl obtain and plot the total energy at five-degree torsional-angle intervals. The calculation method, the torsional-angle restraint, and the structure to be used at each angle can be set by the user. The advanced version, tor_xl_a, which requires HyperChem 4.5 or later, also allows each torsional-angle structure to be saved for later recall as individual structures or, using a HyperChem script, in a movie format. It also provides a rapid scan of the 360 degree rotation where only single-point calculations, rather than geometry optimizations, are performed. The tor_xl system will perform routine tasks in a manner suitable for most instructional settings. Tor_Comp performs molecular mechanics optimizations at five-degree intervals and obtains and plots four energy parameters: total, torsional, nonbonded, and bond (bend plus stretch) energy as a function of torsional angle. The calculation method and the restraint can be specified. TorDipol produces a plot of the total energy and the calculated dipole moment at five-degree steps of the torsional angle. The default calculation is the semi-empirical AM1 method, but other methods can be used. The calculation method and the restraint can be specified. Tor2_180 and Tor2_360 rotate two torsional angles to provide a 3D-plot of the resulting total energy surface. Tor2_180 performs a 0 to 180 degree rotation, in ten-degree steps, on each of the two torsional angle systems (tor1 and tor2) selected. Tor2_360 will do a -180 to +180 (360 total) degree rotation of the two torsional angles in twenty-degree steps. Both tor2_180 and tor2_360 provide an x, y, z plot (x = angle 1, y = angle 2, z = energy) and a topo plot (x = angle 1, y = angle 2, z = topo lines and color coding). The molecular mechanics method and the restraint can be specified. Hardware and Software Requirements These programs require a version of HyperChem 4.0 or later that supports DDE. Also required is Microsoft Excel 5.0 or higher. HyperChem and Excel are not included with the issue. Computer: Windows Compatible CPU: 80486 or higher RAM: ł 16 MB Drives: Hard Drive, High-density (1.44MB) floppy drive Free Disk Space: 1 MB* Graphics: ł256 colors, 640 x 480 Operating System: Windows 3.1x, Windows 95, Windows 98, or Windows NT Other Software (not included): HyperChem 4.0 or later (4.5 or later is required for Tor_xl_a), Microsoft Excel 5 or later *Does not include space required for HyperChem and Excel.


News \| Issues \| CD-ROM / Video \| Find It! \| Technical Support \| For Authors
JCE Online \| Journal \| Software \| Internet \| Happenings \| About JCE \| Contact JCE

Last Updated: July 19, 2001 Created: January 6, 1999	Created by: N. S. Gettys Comments to: jceonline@chem.wisc.edu

© 1997 Division of Chemical Education, Inc., American Chemical Society. All rights reserved.