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Stereochemical constraints as observational equations
International Tables for Crystallography (2006). Vol. C, Section 8.3.2.1, pp. 698-701 [ doi:10.1107/97809553602060000611 ]
... 0.39832 -0.28853 2.54980 C[delta]1 -0.77555 -3.32741 2.01167 Leu L C[beta] 0.09835 -0.94411 1.20341 C[gamma] -0.96072 -2.02814 1.32143 ... 0.04119 -0.14519 2.43011 C[gamma]2 1.12889 -2.01366 1.21493 Trp W C[beta] 0.02501 -0.98461 1.16268 C[gamma] 0.03297 -0.36560 2.51660 ... the efficient use of restrained-parameter least squares. References Hendrickson, W. A. (1985). Stereochemically restrained refinement of macromolecular structures. ...
[more results from section 8.3.2 in volume C]
Direct application of constraints
International Tables for Crystallography (2006). Vol. C, Section 8.3.1.2, pp. 693-698 [ doi:10.1107/97809553602060000611 ]
... Section 8.1.4 ), the normal-equations matrix is ATWA, where and W is a weight matrix. A constrained model, , maybe constructed using ... The overall chemistry, however, may be known from electron microprobe (Finger, 1969) or other analytic techniques to much better precision than ... by a symmetric, translation tensor, T, a symmetric, libration tensor, L, and a nonsymmetric, screw correlation tensor, S (Cruickshank, 1961; ...
[more results from section 8.3.1 in volume C]
Constraints and restraints in refinement
International Tables for Crystallography (2006). Vol. C, ch. 8.3, pp. 694-701 [ doi:10.1107/97809553602060000611 ]
... yields the desired results without too much additional computation (Ralph & Finger, 1982). With the large numbers of parameters, and large ... Section 8.1.4 ), the normal-equations matrix is ATWA, where and W is a weight matrix. A constrained model, , maybe constructed using ... The overall chemistry, however, may be known from electron microprobe (Finger, 1969) or other analytic techniques to much better precision ...
International Tables for Crystallography (2006). Vol. C, Section 8.3.2.1, pp. 698-701 [ doi:10.1107/97809553602060000611 ]
... 0.39832 -0.28853 2.54980 C[delta]1 -0.77555 -3.32741 2.01167 Leu L C[beta] 0.09835 -0.94411 1.20341 C[gamma] -0.96072 -2.02814 1.32143 ... 0.04119 -0.14519 2.43011 C[gamma]2 1.12889 -2.01366 1.21493 Trp W C[beta] 0.02501 -0.98461 1.16268 C[gamma] 0.03297 -0.36560 2.51660 ... the efficient use of restrained-parameter least squares. References Hendrickson, W. A. (1985). Stereochemically restrained refinement of macromolecular structures. ...
[more results from section 8.3.2 in volume C]
Direct application of constraints
International Tables for Crystallography (2006). Vol. C, Section 8.3.1.2, pp. 693-698 [ doi:10.1107/97809553602060000611 ]
... Section 8.1.4 ), the normal-equations matrix is ATWA, where and W is a weight matrix. A constrained model, , maybe constructed using ... The overall chemistry, however, may be known from electron microprobe (Finger, 1969) or other analytic techniques to much better precision than ... by a symmetric, translation tensor, T, a symmetric, libration tensor, L, and a nonsymmetric, screw correlation tensor, S (Cruickshank, 1961; ...
[more results from section 8.3.1 in volume C]
Constraints and restraints in refinement
International Tables for Crystallography (2006). Vol. C, ch. 8.3, pp. 694-701 [ doi:10.1107/97809553602060000611 ]
... yields the desired results without too much additional computation (Ralph & Finger, 1982). With the large numbers of parameters, and large ... Section 8.1.4 ), the normal-equations matrix is ATWA, where and W is a weight matrix. A constrained model, , maybe constructed using ... The overall chemistry, however, may be known from electron microprobe (Finger, 1969) or other analytic techniques to much better precision ...
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