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tools:tetr [2017/08/18 08:32]
ibethune
tools:tetr [2017/08/18 08:37] (current)
ibethune
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-====== UCSF Chimera Plugins for Tetr and Lev00 ======+====== UCSF Chimera Plugins for TETR and LEV00 ======
  
 [[http://​nms.kcl.ac.uk/​lev.kantorovitch/​codes/​lev00/​index.html|Tetr and Lev00]] are pre and post-processing tools respectively for DFT codes including CP2K, written by Lev Kantorovich of King's College London. [[http://​nms.kcl.ac.uk/​lev.kantorovitch/​codes/​lev00/​index.html|Tetr and Lev00]] are pre and post-processing tools respectively for DFT codes including CP2K, written by Lev Kantorovich of King's College London.
  
-Tetr assists with setting up a system geometry, for example, building supercell, merging geometries from different file formats (e.g. adding a molecule to an existing surface), constructing surfaces, and building molecular clusters.+TETR assists with setting up a system geometry, for example, building supercell, merging geometries from different file formats (e.g. adding a molecule to an existing surface), constructing surfaces, and building molecular clusters.
  
-Lev00 can calculate phonons and IR intensities (via Born charges), compute the electronic density of states, and visualise charge and spin densities.+LEV00 can calculate phonons and IR intensities (via Born charges), compute the electronic density of states, and visualise charge and spin densities.
  
-The CP2K-UK project (EPSRC grant EP/​K038583/​1) has developed a [[https://​github.com/​gpsgibb/​tetr_lev00_Chimera_plugin|plugin]] that allows ​Tetr and Lev00 to run coupled to [[http://​www.rbvi.ucsf.edu/​chimera/​|UCSF Chimera]], a visualisation application for molecular structures. This plugin allows interactive visualisation of the systems being manipulated ​by Tetr/​Lev00 ​as well as atom selection. ​+The CP2K-UK project (EPSRC grant EP/​K038583/​1) has developed a [[https://​github.com/​gpsgibb/​tetr_lev00_Chimera_plugin|plugin]] that allows ​TETR and LEV00 to run coupled to [[http://​www.rbvi.ucsf.edu/​chimera/​|UCSF Chimera]], a visualisation application for molecular structures. This plugin allows interactive visualisation of the systems being manipulated as well as atom selection ​(as input to TETR)
  
-{{:​tools:​chimera_tetr.png?​400|}} +|{{:​tools:​chimera_tetr.png?​400|}}|  |{{:​tools:​chimera_lev00.png?​400|}}
-{{:​tools:​chimera_lev00.png?​400|}}+^Placing molecules on a surface using TETR^  ^ Charge density 3D plot using LEV00 ^
tools/tetr.txt · Last modified: 2017/08/18 08:37 by ibethune