Jmol version:   

Load file


Load as molecule/asymmetric unit

x: y: z:

Current model: none

Selection and options


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

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.

Align system with:

  Align with dipolar coupling
  Align with MS tensor
  Align with EFG tensor

Visualize magnetic shielding (symmetric component)

Scale (0 = auto):

Labels Color scale
  Isotropic component, absolute (ppm)
  Isotropic component, with global shielding: (ppm)
  Isotropic component, with shielding from reference table:  
  Anisotropy (ppm)

Magnetic Shielding data is not available for this system

Visualize electric field gradient


Scale (0 = auto):

Labels Color scale
  Vzz (au)
  Anisotropy (au)
  Quadrupolar constant (MHz)
  Second-order quadrupolar shift (ppm)
  Total shift (ppm)

Electric Field Gradient data is not available for this system

Visualize indirect spin-spin coupling

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)

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).
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:

Atom 1:
Magnetic shielding
Electric field gradient

Atom 2:
Magnetic shielding
Electric field gradient

Table of rotations from ms to efg tensors (and the other way around) on the same atom:
Output in a new tab

Change displayed atoms

Display only:

Elements (comma separated):
Pick one atom as center of the cluster.
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

X axis range:     -     (step:  ) ppm


Include quadrupolar shifts

Download spectrum

File type:

Target software:
Output in a new tab

Magnetic shielding (with reference: )
Dipolar interactions
Quadrupolar constants
Indirect spin-spin coupling

Use on-screen rotation
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.


MagresView theme:  

JMol theme:  

Plotting options

Ellipsoid translucency (0 = solid, 1 = invisible):  
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!


Units and conventions

Quadrupolar constants:  

Label precision (ms and efg):   decimal places

Label precision (isc and dipolar):   decimal places

Tensor conventions:  

Save snapshot

W:     H:


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:

Element Reference (ppm)
Element Larmor frequency (MHz)
A CCP-NC project by Simone Sturniolo
Copyright (C) 2013 Science and Technology Facility Council
Distributed under the GNU General Public License
Please cite our paper: Simone Sturniolo et al., "Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython", SSNMR (2016)