AMBER Archive (2003)

Subject: Re: building molecules by script files for leap

From: David A. Case (case_at_scripps.edu)
Date: Wed Jan 08 2003 - 11:27:13 CST

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
advice.

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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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