Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython
We introduce two open source tools to aid the processing and visualisation of ab-initio computed solid-state NMR parameters. The Magres file format for computed NMR parameters (as implemented in CASTEP v8.0 and QuantumEspresso v5.0.0) is implemented. MagresView is built upon the widely used Jmol cry...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Journal article |
| Language: | English |
| Published: |
Elsevier
2016
|
| _version_ | 1797099379103891456 |
|---|---|
| author | Sturniolo, S Green, T Hanson, R Zilka, M Refson, K Hodgkinson, P Brown, S Yates, J |
| author_facet | Sturniolo, S Green, T Hanson, R Zilka, M Refson, K Hodgkinson, P Brown, S Yates, J |
| author_sort | Sturniolo, S |
| collection | OXFORD |
| description | We introduce two open source tools to aid the processing and visualisation of ab-initio computed solid-state NMR parameters. The Magres file format for computed NMR parameters (as implemented in CASTEP v8.0 and QuantumEspresso v5.0.0) is implemented. MagresView is built upon the widely used Jmol crystal viewer, and provides an intuitive environment to display computed NMR parameters. It can provide simple pictorial representation of one- and two-dimensional NMR spectra as well as output a selected spin-system for exact simulations with dedicated spin-dynamics software. MagresPython provides a simple scripting environment to manipulate large numbers of computed NMR parameters to search for structural correlations. |
| first_indexed | 2024-03-07T05:22:50Z |
| format | Journal article |
| id | oxford-uuid:df841010-cc5c-46e0-883a-da838472d8ad |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T05:22:50Z |
| publishDate | 2016 |
| publisher | Elsevier |
| record_format | dspace |
| spelling | oxford-uuid:df841010-cc5c-46e0-883a-da838472d8ad2022-03-27T09:39:56ZVisualization and processing of computed solid-state NMR parameters: MagresView and MagresPythonJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:df841010-cc5c-46e0-883a-da838472d8adEnglishSymplectic Elements at OxfordElsevier2016Sturniolo, SGreen, THanson, RZilka, MRefson, KHodgkinson, PBrown, SYates, JWe introduce two open source tools to aid the processing and visualisation of ab-initio computed solid-state NMR parameters. The Magres file format for computed NMR parameters (as implemented in CASTEP v8.0 and QuantumEspresso v5.0.0) is implemented. MagresView is built upon the widely used Jmol crystal viewer, and provides an intuitive environment to display computed NMR parameters. It can provide simple pictorial representation of one- and two-dimensional NMR spectra as well as output a selected spin-system for exact simulations with dedicated spin-dynamics software. MagresPython provides a simple scripting environment to manipulate large numbers of computed NMR parameters to search for structural correlations. |
| spellingShingle | Sturniolo, S Green, T Hanson, R Zilka, M Refson, K Hodgkinson, P Brown, S Yates, J Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython |
| title | Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython |
| title_full | Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython |
| title_fullStr | Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython |
| title_full_unstemmed | Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython |
| title_short | Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython |
| title_sort | visualization and processing of computed solid state nmr parameters magresview and magrespython |
| work_keys_str_mv | AT sturniolos visualizationandprocessingofcomputedsolidstatenmrparametersmagresviewandmagrespython AT greent visualizationandprocessingofcomputedsolidstatenmrparametersmagresviewandmagrespython AT hansonr visualizationandprocessingofcomputedsolidstatenmrparametersmagresviewandmagrespython AT zilkam visualizationandprocessingofcomputedsolidstatenmrparametersmagresviewandmagrespython AT refsonk visualizationandprocessingofcomputedsolidstatenmrparametersmagresviewandmagrespython AT hodgkinsonp visualizationandprocessingofcomputedsolidstatenmrparametersmagresviewandmagrespython AT browns visualizationandprocessingofcomputedsolidstatenmrparametersmagresviewandmagrespython AT yatesj visualizationandprocessingofcomputedsolidstatenmrparametersmagresviewandmagrespython |