The results of a geometry optimization on the 1226 atom Kringle 1 of plasminogen are presented. The energy and gradients were calculated using a linear-scaling PM3 semiempirical method with a conjugate gradient density matrix search replacing the diagonalization step. The geometry was optimized with the rational function optimization technique combined with a modified version of the direct inversion in the iterative subspace procedure. The optimization required 362 geometry update steps to reach a local minimum. An analysis is given of the optimization and timing results using a single processor on the SGI Origin2000.
|Number of pages||8|
|Journal||International Journal of Quantum Chemistry|
|Publication status||Published - Mar 5 2000|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry