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Results for DC.creator="R." AND DC.creator="Miller" in section 16.1.10 of volume F |
Substructure applications
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.4, p. 425 [ doi:10.1107/97809553602060000850 ]
... CPU time needed to find a solution. References Schneider, T. R. & Sheldrick, G. M. (2002). Substructure solution with SHELXD. Acta ... tracing with density modification. Acta Cryst. D66, 479-485. Blessing, R. H. & Smith, G. D. (1999). Difference structure-factor normalization ... Methods Enzymol. 276, 494-523. Mukherjee, A. K., Helliwell, J. R. & Main, P. (1989). The use of MULTAN to ...
Expansion to P1
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.3, pp. 424-425 [ doi:10.1107/97809553602060000850 ]
... Cryst. D65, 881-891. Chang, C.-S., Weeks, C. M., Miller, R. & Hauptman, H. A. (1997). Incorporating tangent refinement in the ... formalism. Acta Cryst. A53, 436-444. Drendel, W. B., Dave, R. D. & Jain, S. (1995). Forced coalescence phasing: a ...
Choosing a refinement strategy
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.2, pp. 423-424 [ doi:10.1107/97809553602060000850 ]
Choosing a refinement strategy 16.1.10.2. Choosing a refinement strategy Variations in the computational details of the dual-space loop can make major differences in the efficacy of SnB and SHELXD. Fig. 16.1.10.2 shows the results of different strategies tested on a 148-atom P1 structure (Karle et al., 1989) while developing ...
Avoiding false minima
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.1, pp. 422-423 [ doi:10.1107/97809553602060000850 ]
... falls into a false minimum, it never escapes. Therefore, the R ratio can be used, within SnB, as a criterion for ... several P1 structures, it appears that termination of trials with R ratio values exceeding 0.2 will eliminate most false minima without ... substantial saving in CPU time is realized by using the R ratio early-termination test. It should be noted that ...
Applying dual-space programs successfully
International Tables for Crystallography (2012). Vol. F, Section 16.1.10, pp. 422-425 [ doi:10.1107/97809553602060000850 ]
... falls into a false minimum, it never escapes. Therefore, the R ratio can be used, within SnB, as a criterion for ... several P1 structures, it appears that termination of trials with R ratio values exceeding 0.2 will eliminate most false minima without ... substantial saving in CPU time is realized by using the R ratio early-termination test. It should be noted that ...
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.4, p. 425 [ doi:10.1107/97809553602060000850 ]
... CPU time needed to find a solution. References Schneider, T. R. & Sheldrick, G. M. (2002). Substructure solution with SHELXD. Acta ... tracing with density modification. Acta Cryst. D66, 479-485. Blessing, R. H. & Smith, G. D. (1999). Difference structure-factor normalization ... Methods Enzymol. 276, 494-523. Mukherjee, A. K., Helliwell, J. R. & Main, P. (1989). The use of MULTAN to ...
Expansion to P1
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.3, pp. 424-425 [ doi:10.1107/97809553602060000850 ]
... Cryst. D65, 881-891. Chang, C.-S., Weeks, C. M., Miller, R. & Hauptman, H. A. (1997). Incorporating tangent refinement in the ... formalism. Acta Cryst. A53, 436-444. Drendel, W. B., Dave, R. D. & Jain, S. (1995). Forced coalescence phasing: a ...
Choosing a refinement strategy
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.2, pp. 423-424 [ doi:10.1107/97809553602060000850 ]
Choosing a refinement strategy 16.1.10.2. Choosing a refinement strategy Variations in the computational details of the dual-space loop can make major differences in the efficacy of SnB and SHELXD. Fig. 16.1.10.2 shows the results of different strategies tested on a 148-atom P1 structure (Karle et al., 1989) while developing ...
Avoiding false minima
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.1, pp. 422-423 [ doi:10.1107/97809553602060000850 ]
... falls into a false minimum, it never escapes. Therefore, the R ratio can be used, within SnB, as a criterion for ... several P1 structures, it appears that termination of trials with R ratio values exceeding 0.2 will eliminate most false minima without ... substantial saving in CPU time is realized by using the R ratio early-termination test. It should be noted that ...
Applying dual-space programs successfully
International Tables for Crystallography (2012). Vol. F, Section 16.1.10, pp. 422-425 [ doi:10.1107/97809553602060000850 ]
... falls into a false minimum, it never escapes. Therefore, the R ratio can be used, within SnB, as a criterion for ... several P1 structures, it appears that termination of trials with R ratio values exceeding 0.2 will eliminate most false minima without ... substantial saving in CPU time is realized by using the R ratio early-termination test. It should be noted that ...
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