[MMTK] Fwd: Re:Defining ciclobutadiene

Tue, 2 Mar 1999 11:58:19 -0800 (PST)

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note: forwarded msg attached.

==
Victor M. Rosas García
Computational Chemistry Apprentice

e-mail: quimico69@yahoo.com

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Date: Tue, 2 Mar 1999 08:49:59 -0800 (PST)
From: Victor Manuel "Rosas-García" <quimico69@yahoo.com>
Subject: Re:Defining ciclobutadiene
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Hello guys,

I'm sorry to be such a pain in the rear but I have corrected the
Z-Matrix:

name = 'ciclobutadieno'

C1 = Atom('C')
C2 = Atom('C')
C3 = Atom('C')
C4 = Atom('C')
H1 = Atom('H')
H2 = Atom('H')
H3 = Atom('H')
H4 = Atom('H')

bonds = [Bond(C1, C2), Bond(C2, C3), Bond(C3, C4),
         Bond(H1, C1), Bond(H2, C2), Bond(H3, C3), Bond(H4, C4)]

configurations = {
	'default': ZMatrix([[C1],
	                    [C2, C1,  1.4*Ang],
	                    [C3, C2,  1.4*Ang,  C1,   90.0*deg],
	                    [C4, C3,  1.4*Ang,  C2,   90.0*deg,  C1,   
0.0*deg], 
	                    [H1, C1,  1.0*Ang,  C2,   90.0*deg,  C3, 
180.0*deg],
	                    [H2, C2,  1.0*Ang,  C3,  120.0*deg,  C4, 
180.0*deg],
	                    [H3, C3,  1.0*Ang,  C4,  120.0*deg,  C1, 
180.0*deg],
	                    [H4, C4,  1.0*Ang,  C1,  120.0*deg,  C2, 
180.0*deg]])

	}

and I get a *very* similar error message:

Python 1.5.1 (#2, Jan 12 1999, 19:13:08) [C] on aix4
Copyright 1991-1995 Stichting Mathematisch Centrum, Amsterdam
>>> from mmtk import *
>>> a = Molecule('ciclobutadieno')
Traceback (innermost last):
  File "<stdin>", line 1, in ?
  File "/usr/local/mmtk/ChemicalObjects.py", line 405, in __init__
    CompositeChemicalObject.__init__(self, properties)
  File "/usr/local/mmtk/ChemicalObjects.py", line 116, in __init__
    self.configurations['default'].applyTo(self)
  File "/usr/local/mmtk/ConfigIO.py", line 185, in applyTo
    self.findPositions()
  File "/usr/local/mmtk/ConfigIO.py", line 169, in findPositions
    pos3 = self.coordinates[entry[5]]
KeyError: <Atom number 3>

Any ideas?

Thanx

Victor
==
Victor M. Rosas García
Computational Chemistry Apprentice

e-mail: quimico69@yahoo.com

_________________________________________________________
DO YOU YAHOO!?
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