Re: building molecules by script files for leap

From: David A. Case <>
Date: Wed 8 Jan 2003 09:27:13 -0800

On Wed, Jan 08, 2003, Dvira Segal wrote:
> I would like to know if there is any tutorial teaching how to build a
> source file for xleap/tleap.
> For example I want to build hexane, but instead of drawing it, i want to
> write the commands as a script file for leap.

You can use the zMatrix command in LEaP to build molecules, using a script
rather than by interactive drawing. This would allow you to specify
internal coordinates and connectivities, and build the molecule. The
z-matrix approach is standard in quantum mechanics, and you might want to
look at books/tutorials on quantum chemistry for more information and

But LEaP is not really designed as a molecule *building* program. Most
people use some other program for that purpose (ChemDraw, etc.), and then
read the resulting Cartesian coordinates into LEaP.

..hope this helps....dac

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |
Received on Wed Jan 08 2003 - 09:27:13 PST
Custom Search