A system of physical chemistry by Ramsay W., Donnan F.G. PDF

By Ramsay W., Donnan F.G.

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The chemist could then delete or modify a precursor, or specify which structure in the tree should be examined next, thus starting the procedure over again with a new target. 52 At a time when chemists were primarily using computers for numerical computations, the use of artificial intelligence through the OCSS program stands out as a remarkable innovation. As Corey and Wipke themselves pointed out: The application of digital computers to the generation of paths for the chemical synthesis of complex molecules has in the past seemed improbable or at best inconsequential to many chemists.

After a particle has undergone this process, the procedure is applied to the next particle. Metropolis et al. used this procedure to obtain a pressure curve for a twodimensional system of 224 rigid spheres in several different initial configurations. Each run of the procedure was allowed to progress through 16 cycles to get rid of the effects of the initial regular condition on the averages, and then data were collected from the next 48 to 62 cycles. The time per cycle on the Los Alamos MANIAC computer was 3 minutes, and a given point on the pressure curve could be obtained after 4-5 hours of r ~ n n i n g .

Because no fast, simple formula was available that described the interactions of pairs of active structures in the string, it was impossible to minimize the energy of the interactions over all possible configurations and display the resultant picture. The alternative was to sample the energies of a finite but large number of configurations. Unsupervised, the computer, while searching through the sample configurations for an energy minimum, would become blocked at some local minimum. Using “on-line” time-sharing systems, graphic displays, and a relatively convenient programming language, Levinthal was able to suggest trial configurations to the computer, which would then calculate the energy level for the configuration.

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A system of physical chemistry by Ramsay W., Donnan F.G.


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