Symbols and parameters
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.3,
pp. 513-513
[ doi:10.1107/97809553602060000860 ]
Introduction
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.1,
pp. 512-512
[ doi:10.1107/97809553602060000860 ]
References
Brünger, A. T.,
Adams,
P.
D., Clore, G. M., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang, J.-S., Kuszewski, J., Nilges, M., Pannu, N. S., Read, R. J., Rice, L. M., Simonson, T. & Warren, G. L. (1998 ...
Modules and procedures
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.6,
pp. 515-516
[ doi:10.1107/97809553602060000860 ]
Task files
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.7,
pp. 516-516
[ doi:10.1107/97809553602060000860 ]
The CNS language
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.2,
pp. 512-513
[ doi:10.1107/97809553602060000860 ]
are changed, e.g. during expansion of the diffraction data to space group P 1.
References
Adams,
P.
D., Pannu, N. S., Read, R. J. & Brünger, A. T. (1997). Cross-validated maximum likelihood enhances crystallographic ...
HTML interface
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.8,
pp. 516-517
[ doi:10.1107/97809553602060000860 ]
Conclusions
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.10,
pp. 517-517
[ doi:10.1107/97809553602060000860 ]
Statistical functions
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.4,
pp. 513-514
[ doi:10.1107/97809553602060000860 ]
Symbolic target function
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.5,
pp. 514-515
[ doi:10.1107/97809553602060000860 ]
Example: combined maximum-likelihood and simulated-annealing refinement
Brunger, A. T.,
Adams, P. D.,
DeLano, W. L.,
Gros, P.,
Grosse-Kunstleve, R. W.,
Jiang, J.-S.,
Pannu, N. S.,
Read, R. J.,
Rice, L. M. and
Simonson, T.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.6.9,
pp. 517-517
[ doi:10.1107/97809553602060000860 ]
for the crystallographic energy term are carried out after initial energy minimization, and also after molecular-dynamics simulated annealing.
References
Adams,
P.
D., Pannu, N. S., Read, R. J. & Brünger, A. T. (1997). Cross-validated ...
