JavaGenes: Evolving molecular force field parameters with genetic algorithm

CMES - Computer Modeling in Engineering and Sciences

Volumn 3, Issue 5, 2002, Pages 557-574

  Globus, Al ^a   Menon, Madhu ^b   Srivastava, Deepak ^a  

^a NASA AMES RESEARCH CENTER   (United States)

^b UNIVERSITY OF KENTUCKY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0041963113     PISSN: 15261492     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (21)

1. Bazant, M. Z.; Kaxiras, E. (1997): Environment - dependent interatomic potential for bulk silicon. Physical Review B, vol. 56, no. 14, pp. 8542 - 8551
2. Brenner, D. W. (1990): Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. Physical Review B - Condensed Matter, vol. 42, no. 15, pp. 9458 - 9471
3. Cundari, T. R.; Fu, W. T. (2000): Genetic algorithm optimization of a molecular mechanics force field for technetium. Inorganica Chimica Acta 300-302, pp.113-124
4. Garrison, B. J. (1992): Molecular dynamics simulations of surface chemical reactions. Chemical Society Review, vol. 21, pp. 155-162
5. Garrison, B. J.; Srivastava, D. (1995): Potential energy surfaces for chemical reactions at solid surfaces. Annual Review of Physics and Chemistry, vol. 46, pp. 373-394
6. Garrison, B. J.; Kodali, P. B.; Srivastava, D. (1996). Modeling of surface processes as exemplified by hydrocarbon reactions. Chemical Reviews 96, pp. 1327 - 1241
7. Globus, A.; Bauschlicher, C.; Han, J.; Jaffe, R.; Levit C.; Srivastava , D. (1998): Machine phase fullerene nanotechnology. Nanotechnology, vol. 10, no. 2, pp. 192 - 199
8. Globus, A.; Lawton, J.; Wipke, T. (1999): Automatic molecular design using evolutionary techniques. Nanotechnology, vol. 10, no. 3, pp. 290-299
9. Han, J. ; Globus, A.; Jaffe, R.; Deardorff, G. (1997): Molecular dynamics simulation of carbon nanotube based gears. Nanotechnology, vol. 8, no. 3, pp. 95-102
10. Hunger, J.; Beyreuther, S.; Huttner, G.; Allinger, K.; Radelof, U.; Zsolnai, L. (1998): How to derive force field parameters by genetic algorithms: modeling tripod-Mo(CO)3 compounds as an example . European Journal of Inorganic Chemistry, pp, 693-702
11. Hunger, J.; Huttner, G. (1999): Optimization and analysis of force field parameters by a combination of genetic algorithms and neural networks. Journal of Computational Chemistry, vol. 20, pp. 455-471
12. Litzkow, M.; Livny, M.; Mutka, M. W. (1988): Condor - a hunter of idle workstations. Proceedings of the 8th International Conference of Distributed Computing Systems, pp. 104-111
13. Menon, M.; Subbaswamy, K. R. (1993): Nonorthogonal tight-binding molecular-dynamics study of silicon clusters. Physical Review B, vol. 47, no. 19, pp. 754-759
14. Menon, M. ; Richter, E.; Subbaswamy, K. R. (1996): Structural and vibrational properties of fullerenes and nanotubes in a non - orthogonal tight - binding scheme. Journal of Chemical Physics, vol. 104, pp. 5875 - 5882
15. Menon, M.; Subbaswamy, K.R. (1997): Non - orthogonal Tight - Binding Scheme for Silicon with Improved Transferability. Physical Review B, vol. 55, pp. 9231 -9234
16. Srivastava, D.; Garrison, B. J.; Brenner, D. W. (1991): Modeling the growth of semiconductor epitaxial films via nanosecond time - scale molecular dynamics simulations. Langmuir, vol. 7, pp. 683 - 692
17. Srivastava, D.; Menon, M.; Cho, K. (2001): Computational nanotechnology with carbon nanotubes and fullerenes. CMES: Computing in Science and Engineering, July - August 2001, pp. 42 - 55
18. Stillinger, F. H.; Weber, T. A. (1985): Computer simulation of local order in condensed phases of silicon. Physical Review B, vol. 31, no. 8, pp. 5262-5271
19. Tersoff, J. (1989): Modeling solid - state chemistry: interatomic potentials for multicomponent systems. Physical Review B, vol. 93, no. 8, pp. 5566 - 5568
20. Wang, J.; Kollman, P. A. (2001): Automatic parameterization of force field by systematic search and genetic algorithms. Journal of Computational Chemistry, vol. 22, no. 12, pp. 1219 - 1228
21. Yu, J.; Kalia, R.;Vashishta, P. (1997): Crack front propagation and fracture in a graphite sheet: a molecular -dynamics study on parallel computers. Physical Review Letters, vol. 78, pp. 2148 - 2151