Next: Concluding Remarks Up: Applications Previous: 1-Dimensional case (D=1)
Next: Concluding
Remarks Up: Applications
Previous: 1-Dimensional
case (D=1)
As an illustration of the D=2 case, we have applied the above presented
algorithm in order to map the energy surface associated with the molecule
H 
O 
(Fig.5) in terms of 
. In this case, we have rotated, stochastically, the 
and 
angles to calculate de molecular energy using de MNDO-PM3 Hamiltonian.
As shown in Fig.6a-b, for the compound H
O 
the skew
conformation has been found as the most stable.
To obtain the complete mapping of the energy hyper-surface, in this
simple case ( H
O
), it is necessary to calculate the energy for each pair of angles
variating it in the range [0,360 
]. This method is computationaly expensive.
Using the present simulated annealing we have obtained a good representative mapping of the energy, as shown in Fig. 6, with 320 iterative cycles only.
