MagresView
Console:
Jmol version:
JS
Load file
File:
Load as molecule/asymmetric unit
Lattice:
x: y: z:
Load as molecule/asymmetric unit
Lattice:
x: y: z:
Current model: none
Selection and options
Select:
Last distance measured:
N/A to N/A = N/A Å
Last distance measured:
N/A to N/A = N/A Å
Enable selection halos
Show bonds
Show sticks and balls
Show axes and unit cell
Show atom labels
Persistent reference and Larmor values
Show bonds
Show sticks and balls
Show axes and unit cell
Show atom labels
Persistent reference and Larmor values
Choose the isotope for the currently selected atom or group of atoms. If the atoms selected are not all the same element, the menu will be inactive.
Isotope:
Align system with:
Visualize magnetic shielding (symmetric component)
Ellipsoids
Scale (0 = auto):
Labels
Color scale
Magnetic Shielding data is not available for this system
Magnetic Shielding data is not available for this system
Visualize electric field gradient
Component:
Ellipsoids
Scale (0 = auto):
Labels Color scale
Electric Field Gradient data is not available for this system
Ellipsoids
Scale (0 = auto):
Labels Color scale
Electric Field Gradient data is not available for this system
Visualize indirect spin-spin coupling
Component:
Labels (isotropic coupling, Hz, positive or negative)
Plot around central atom
Click on any atom to show its couplings with the rest of the selection (the picking will not work when the selection is in "Custom" mode)
Visualized range (magnitude): - Hz Keep range fixed
Indirect Spin-Spin Coupling data is not available for this system
Labels (isotropic coupling, Hz, positive or negative)
Plot around central atom
Click on any atom to show its couplings with the rest of the selection (the picking will not work when the selection is in "Custom" mode)
Visualized range (magnitude): - Hz Keep range fixed
Indirect Spin-Spin Coupling data is not available for this system
Calculate dipolar couplings
Labels (kHz)
Cutoff distance: Å Visualize range sphere
Evaluate root square sum dipolar coupling:
Euler angles rotations
Calculate Euler angle rotations between tensors. Use a left click to select atom 1, and a right click to select atom 2:
Table of rotations from ms to efg tensors (and the other way around) on the same atom:
Table of rotations from ms to efg tensors (and the other way around) on the same atom:
Change displayed atoms
Display only:
Elements (comma separated):
Pick one atom as center of the cluster.
Radius: Å
Radius: Å
WARNING: this spectral plot takes into account only magnetic shieldings. It ignores quadrupolar, dipolar and J couplings entirely, and is NOT a spectral simulation. Therefore it should always be considered only a graphical reference and not a realistic spectrum.
Plot style:
Interpolation points:
Line broadening: ppm
Show atom labels next to the peaks
Interpolation points:
Line broadening: ppm
Show atom labels next to the peaks
File type:
Target software:
Atoms:
Å of N/A
Visualize range sphere
Include:
Magnetic shielding
(with reference: )
Dipolar interactions
Dipolar interactions
Quadrupolar constants
Indirect spin-spin coupling
Indirect spin-spin coupling
Options:
Use on-screen rotation
Invert Euler angles
Invert Euler angles
Use label precision
WARNING: for SIMPSON input generation (both JSON and .spinsys), old versions of MagresView had a bug which for shielding interactions caused the use of the full anisotropy rather than the reduced anisotropy (causing an error of a factor of 3/2).
This has now been fixed starting with version 1.5.1. Please take care if you used previous versions for SIMPSON input.
Theme
MagresView theme:
JMol theme:
Plotting options
Ellipsoid translucency (0 = solid, 1 = invisible):
Ellipsoid type:
ISC graph thickness (0.4 = default):
Ellipsoid type:
ISC graph thickness (0.4 = default):
Euler angles
WARNING: for the majority of NMR software and applications, the ZYZ convention (default setting) is the one used. Change this only if you are sure of what you are doing!
Convention:
Convention:
Units and conventions
Quadrupolar constants:
Label precision (ms and efg): decimal places
Label precision (isc and dipolar): decimal places
Tensor conventions:
Label precision (ms and efg): decimal places
Label precision (isc and dipolar): decimal places
Tensor conventions:
Save snapshot
This is just a popup test. α, β, γ.
This is just a popup test. α, β, γ.
You tried to load an old .magres file. This format is now deprecated and needs to be converted.
Drag and drop the old .magres file and (optionally, if you want the lattice parameters to be included) the .castep file to get a converted new format .magres file you can drag straight on MagresView:
Drag and drop the old .magres file and (optionally, if you want the lattice parameters to be included) the .castep file to get a converted new format .magres file you can drag straight on MagresView:
Element | Reference (ppm) |
Element | Larmor frequency (MHz) |