International Tables for Crystallography (2006). Vol. F. ch. 18.2, pp. 375-381   | 1 | 2 |
https://doi.org/10.1107/97809553602060000694

Chapter 18.2. Enhanced macromolecular refinement by simulated annealing

Chapter index

Bias
model 18.2.1, 18.2.8
Cartesian molecular dynamics 18.2.4.1
Conjugate-gradient method
comparison with simulated annealing 18.2.5
Coordinate errors
from cross validation 18.2.2
Cross validation 18.2.2
in maximum-likelihood refinement 18.2.3.1
Crystallography & NMR System (CNS) 18.2.8
Errors
coordinate, from cross validation 18.2.2
Free R factor 18.2.2
Global minimum 18.2.1
Local minima 18.2.1
Maximum likelihood
structure refinement 18.2.3.1
Metropolis Monte Carlo simulation 18.2.4
MLF target function 18.2.3.1
MLHL target function 18.2.3.1
MLI target function 18.2.3.1
Model bias 18.2.1, 18.2.8
Molecular dynamics
Cartesian 18.2.4.1
in simulated annealing 18.2.4, 18.2.4.1
torsion-angle 18.2.4.1, 18.2.4.1, 18.2.4.3
Multiconformer models 18.2.7
Multistart refinement 18.2.6
Overfitting 18.2.1
Refinement
global minimum 18.2.1
local minima 18.2.1
maximum-likelihood 18.2.3.1
simulated annealing 18.2.1
target functions 18.2.1, 18.2.3
torsion-angle 18.2.1
R factors
Rfree 18.2.2
Rfree 18.2.2
Sim distribution 18.2.3.1
Simulated annealing 18.2.1
annealing schedules 18.2.4.3
comparison with conjugate-gradient method 18.2.5
molecular dynamics 18.2.4, 18.2.4.1
multistart refinement 18.2.6
searching conformational space 18.2.4
temperature 18.2.4, 18.2.4.2
Structure-factor averaging 18.2.6
Structure-factor probability distributions
Sim 18.2.3.1
Target functions 18.2.1, 18.2.3
MLF 18.2.3.1
MLHL 18.2.3.1
MLI 18.2.3.1
Temperature (in simulated annealing) 18.2.4, 18.2.4.2
Torsion-angle molecular dynamics 18.2.4.1, 18.2.4.1, 18.2.4.3
Torsion-angle refinement 18.2.1