- AICc|seemodel selection, AICc
- AIC|seemodel selection, AIC
- angles
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
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,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- angles|textbf
,
- anisotropic diffusion|seediffusion, anisotropic
- ANOVA model selection|seemodel selection, ANOVA
- API documentation
- API documentation|textbf
- argument
- argument
- keyword
- asymmetric diffusion|seediffusion, ellipsoid (asymmetric)
- Augmented Lagrangian|seeoptimisation, constraint algorithm, Method of Multipliers
- axially symmetric diffusion|seediffusion, spheroid (axially symmetric)
- Bayesian model selection|seemodel selection, Bayesian
- BFGS|seeoptimisation, algorithm, BFGS
- BIC|seemodel selection, BIC
- bond length
,
,
,
,
,
,
- Bootstrap model selection|seemodel selection, Bootstrap
- branches|textbf
- Brownian diffusion|seediffusion, Brownian
- bug
- design
- report
- search
- tracker
,
,
,
,
,
,
- tracker|textbf
- bug|textbf
- bzip2|seecompression, bzip2
- C module compilation
- C module compilation|seeSCons, C module compilation
- C module compilation|textbf
- camel case
- Cauchy point|seeoptimisation, algorithm, Cauchy point
- CG-Steihaug|seeoptimisation, algorithm, CG-Steihaug
- chemical exchange
,
,
,
,
- chi-squared
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- chi-squared gradient
- chi-squared Hessian
- chi-squared|textbf
,
,
,
- clean up|textbf
- commit access
- commit log|textbf
- compression
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- compression
- bzip2
,
,
,
,
,
,
,
,
,
,
,
- gzip
,
,
,
,
,
,
,
,
,
- uncompressed
,
,
,
- consistency testing|textbf
- constraint
,
,
,
,
,
,
,
- copy
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
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,
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,
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,
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,
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,
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,
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,
,
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,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- correlation time
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- cross rate|seerelaxation rate, cross rate
- cross-relaxation|seerelaxation rate, cross-relaxation
- cross-validation model selection|seemodel selection, cross-validation
- ctypes
- Dasha|seesoftware, Dasha
- data pipe|textbf
- delete
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- diff
- diffusion
- diffusion
- anisotropic
,
,
,
- Brownian
,
,
,
,
,
,
,
- Brownian|textbf
- ellipsoid (asymmetric)
,
,
,
,
,
,
,
- ellipsoid (asymmetric)|textbf
,
,
- sphere (isotropic)
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- sphere (isotropic)|textbf
,
,
,
- spheroid (axially symmetric)
,
,
,
,
,
,
,
,
,
,
,
,
- spheroid (axially symmetric)|textbf
,
,
,
- tensor
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- direction cosine
,
- discrepancy
- discrepancy
- Kullback-Leibler
- display
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- distribution archive
,
,
- distribution archive|textbf
- doc string|textbf
- dogleg|seeoptimisation, algorithm, dogleg
- eigenvalues
,
,
,
,
,
,
,
- ellipsoidal diffusion|seediffusion, ellipsoid (asymmetric)
- Ensemble analysis|textbf
- epydoc
- Euler angles
,
,
,
,
,
,
,
,
,
,
,
- exact trust region|seeoptimisation, algorithm, exact trust region
- exponential curve fitting
- Fletcher-Reeves|seeoptimisation, algorithm, Fletcher-Reeves
- floating point number
,
,
,
,
,
,
,
,
- forks|textbf
- frame order
- axis permutations
- linear constraints|textbf
- matrix
,
,
,
,
,
,
,
,
,
- model nesting
- model
- double rotor|textbf
- free rotor|textbf
- isotropic cone, free rotor|textbf
- isotropic cone, torsionless|textbf
- isotropic cone|textbf
- pseudo-ellipse, free rotor|textbf
- pseudo-ellipse, torsionless|textbf
- pseudo-ellipse|textbf
- rigid
- rigid|textbf
- rotor|textbf
- simulation|textbf
- frame order|textbf
- Frequentist model selection|seemodel selection, Frequentist
- function class
,
,
,
- git
- git
- check out
- checkout
- clone
- conflict
- manual
- merge
- git|textbf
,
- GNU/Linux|seeOperating system, GNU/ Linux
- Google
- GPG
- key
- signature
,
- GPL|textbf
,
,
- Grace|seesoftware, Grace
- gradient|textbf
- GUI|seeUser interface, GUI
- gzip|seecompression, gzip
- help system
,
,
- help system|textbf
- Hessian|textbf
- Hestenes-Stiefel|seeoptimisation, algorithm, Hestenes-Stiefel
- Hypothesis testing model selection|seemodel selection, Hypothesis testing
- indentation|textbf
- installation|textbf
- integer
,
- interatomic data container|textbf
- isotropic diffusion|seediffusion, sphere (isotropic)
- keyword argument|seeargument, keyword
- Kullback-Leibler discrepancy|seediscrepancy, Kullback-Leibler
- Levenberg-Marquardt|seeoptimisation, algorithm, Levenberg-Marquardt
- licence|textbf
- linking|textbf
- Linux|seeOperating system, GNU/Linux
- list
,
- Logarithmic barrier|seeoptimisation, constraint algorithm, Logarithmic barrier
- longitudinal relaxation|seerelaxation rate, spin-lattice
- Mac OS X|seeOperating system, Mac OS X
- mailing list
,
,
- mailing list
- archive
,
,
,
,
- relax-announce
,
,
- relax-commits
,
,
- relax-devel
,
,
,
,
,
,
,
,
,
,
,
- relax-users
,
,
,
,
,
,
- mailing list|textbf
,
- make
- manual
- HTML
- map
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- Method of Multipliers|seeoptimisation, constraint algorithm, Method of Multipliers
- minfx|seeoptimisation, minfx
- model elimination
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- model selection
- model selection
- AIC
,
,
,
,
,
,
,
,
,
,
- AICc
,
,
- ANOVA
- Bayesian
- BIC
,
,
- bootstrap
,
,
,
,
,
- cross-validation
,
,
- frequentist
- hypothesis testing
- model-free analysis|textbf
- Modelfree|seesoftware, Modelfree
- modelling
- molecular dynamics simulation
- molecule
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
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,
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,
,
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,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- molecule|textbf
,
,
,
,
,
,
,
,
,
,
,
- MOLMOL|seesoftware, MOLMOL
- Monte Carlo simulation
,
,
,
- Monte Carlo simulations|textbf
- MPI
- MPI
- mpi4py
- mpi4py|textbf
- OpenMPI
,
,
,
- OpenMPI|textbf
- MS Windows|seeOperating system, MS Windows
- multi-processor framework
- N-state model|textbf
- Nelder-Mead simplex|seeoptimisation, algorithm, Nelder-Mead simplex
- Newton-CG|seeoptimisation, algorithm, Newton-CG
- Newton-Raphson|seeoptimisation, algorithm, Newton
- Newton|seeoptimisation, algorithm, Newton
- NMR
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- NMRView|seesoftware, NMRView
- NOE
,
- NOE|textbf
,
- NumPy
- OpenDX|seesoftware, OpenDX
- OpenMPI|seeMPI, OpenMPI
- Operating system
- GNU/Linux
- GNU/Linux|textbf
- Mac OS X
- Mac OS X|textbf
- MS Windows
- MS Windows|textbf
- Unix
- optimisation
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
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,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- optimisation
- algorithm
- algorithm
- BFGS
,
,
- BFGS|textbf
- Cauchy point|textbf
- CG-Steihaug|textbf
- conjugate gradient
,
,
- coordinate descent|textbf
- dogleg
,
- dogleg|textbf
- exact trust region
,
- exact trust region|textbf
- Fletcher-Reeves|textbf
- grid search
- alternating|textbf
- low precision|textbf
- zooming|textbf
- Hestenes-Stiefel|textbf
- Levenberg-Marquardt
,
- Levenberg-Marquardt|textbf
- Nelder-Mead simplex
,
,
,
,
- Nelder-Mead simplex|textbf
- Newton
,
,
,
,
,
,
,
,
,
,
- Newton-CG
- Newton-CG|textbf
- Newton|textbf
- Polak-Ribière|textbf
- Polak-Ribière +|textbf
- precision
- zooming|textbf
- steepest descent
,
- steepest descent|textbf
- algorithm|textbf
- constraint algorithm
- Logarithmic barrier
- Logarithmic barrier|textbf
- Method of Multipliers|textbf
- minfx
- minfx|textbf
- space|textbf
- step-length selection algorithm|textbf
- topology|textbf
- optimisation|textbf
,
,
,
,
,
,
,
,
- optimise
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- order parameter
,
,
,
,
,
,
,
,
,
,
,
- OS X|seeOperating system, Mac OS X
- parameter convolution
- parameter
- bounds
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- limit
,
,
,
,
,
- patches|textbf
- PCS|seePseudo-contact shift
- PDB
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
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,
,
,
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,
,
,
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,
,
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,
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,
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,
,
,
,
,
,
,
,
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,
,
,
,
,
,
,
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,
,
,
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,
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,
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,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- peak
- height
- intensity
,
,
,
- volume
- plot
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- Polak-Ribière +|seeoptimisation, algorithm, Polak-Ribière +
- Polak-Ribière|seeoptimisation, algorithm, Polak-Ribière
- Pseudo-contact shifts
- Pseudo-contact shifts|textbf
- PyMOL|seesoftware, PyMOL
- pyreadline
- Python
,
,
,
,
,
,
,
,
,
,
,
,
,
- Python|textbf
,
,
- R1@
R1|seerelaxation rate, spin-lattice
- R2@
R2|seerelaxation rate, spin-spin
- RDC|seeResidual dipolar couplings
- read
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- reduced spectral density mapping
- reduced spectral density mapping|textbf
- regular expression
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- relaxation
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
- relaxation curve-fitting|textbf
- relaxation dispersion
- relaxation dispersion
- analytical model
- experiment
-
R1ρ-type
- CPMG-type
- model category
- analytic CPMG|textbf
- analytic MMQ CPMG|textbf
- analytic R1rho|textbf
- base models|textbf
- numeric CPMG|textbf
- numeric MMQ CPMG|textbf
- numeric R1rho|textbf
- model
- B14
- B14 full
- B14 full|textbf
- B14|textbf
- BK13
- BK13 full
- CR72
- CR72 full
- CR72 full|textbf
- CR72|textbf
- DPL94
- DPL94|textbf
- IT99
- IT99|textbf
- LM63
- LM63 3-site
- LM63 3-site|textbf
- LM63|textbf
- M61
- M61 skew
- M61 skew|textbf
- M61|textbf
- MMQ CR72
- MMQ CR72|textbf
- MP05
- MP05|textbf
- no Rex
- no Rex|textbf
- NS CPMG 2-site 3D
- NS CPMG 2-site 3D full
- NS CPMG 2-site 3D full|textbf
- NS CPMG 2-site 3D|textbf
- NS CPMG 2-site expanded
- NS CPMG 2-site expanded|textbf
- NS CPMG 2-site star
- NS CPMG 2-site star full
- NS CPMG 2-site star full|textbf
- NS CPMG 2-site star|textbf
- NS MMQ 2-site
- NS MMQ 2-site|textbf
- NS MMQ 3-site
- NS MMQ 3-site linear
- NS MMQ 3-site linear|textbf
- NS MMQ 3-site|textbf
- NS R1rho 2-site
- NS R1rho 2-site|textbf
- NS R1rho 3-site
- NS R1rho 3-site linear
- NS R1rho 3-site linear|textbf
- NS R1rho 3-site|textbf
- R2eff
- R2eff|textbf
- TAP03
- TAP03|textbf
- TP02
- TP02|textbf
- TP04
- TSMFK01
- TSMFK01|textbf
- numerical model
- relaxation dispersion|textbf
- relaxation rate
- cross rate
- cross-relaxation|textbf
- spin-lattice
- spin-spin
- relax|seesoftware, relax
- repository
,
- repository
- branch versioning
- branches|textbf
- forks|textbf
- keeping up to date
- merging branch back
- patches|textbf
- rebasing
- repository|textbf
- Residual dipolar coupling
- Residual dipolar coupling|textbf
- RMSD
- rotation
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
,
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- SciPy
- SCons
- SCons
- API documentation|textbf
- binary distribution
- binary distribution|textbf
- C module compilation|textbf
- clean up|textbf
- help|textbf
- install|textbf
- source distribution|textbf
- user manual (HTML version)|textbf
- user manual (PDF version)|textbf
- SCons|textbf
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- scripting
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- scripting
- sample scripts
- script file
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- script file|textbf
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- sequence
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- sequence|textbf
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- simplex algorithm|seeoptimisation, algorithm, Nelder-Mead simplex
- simulated annealing
- software
- Dasha
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- Dasha|textbf
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- Grace
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- Grace|textbf
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- Modelfree
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- Modelfree|textbf
- MOLMOL
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- MOLMOL|textbf
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- NMRView
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- OpenDX
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- OpenDX|textbf
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- PyMOL
- PyMOL|textbf
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- relax
- Sparky
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- Tensor
- XEasy
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- SourceForge
- Sparky|seesoftware, Sparky
- spherical angles
- spherical diffusion|seediffusion, sphere (isotropic)
- spheroidal diffusion|seediffusion, spheroid (axially symmetric)
- spin container|textbf
- spin-lattice relaxation|seerelaxation rate, spin-lattice
- spin-spin relaxation|seerelaxation rate, spin-spin
- standard deviation
- steepest descent|seeoptimisation, algorithm, steepest descent
- step-length|seeoptimisation, step-length selection algorithm
- string
,
- support request
- tracker|textbf
- SVN|seeSubversion
- symbolic link
- tab completion|textbf
- tar
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,
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- task
- tracker|textbf
- Tensor|seesoftware, Tensor
- terminal
- test suite
,
- tracker
- bug|textbf
- support request|textbf
- task|textbf
- transverse relaxation|seerelaxation rate, spin-spin
- under-fitting
- Unix|seeOperating system, Unix
- user functions
,
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- user functions|textbf
- User interface
- GUI
- GUI|textbf
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- prompt|textbf
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- scripting|textbf
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- user manual
- HTML compilation|textbf
- PDF compilation|textbf
- web site|textbf
- Windows|seeOperating system, MS Windows
- write
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- wxPython
- XEasy|seesoftware, XEasy
The relax user manual (PDF), created 2020-08-26.