Exploring Crystal Structure, Symmetry, and Energetics with Jmol
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Transcript of Exploring Crystal Structure, Symmetry, and Energetics with Jmol
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Exploring Crystal Structure, Symmetry, and Energetics
with Jmol
Bob HansonSt. Olaf College, Northfield, MN
http://www.stolaf.edu/people/hansonr
Crystal Workshop MSSC2013l'Università di Torino, Italia
2 Sep 2013
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Topics for Discussion
• general introduction• examples from the web• general capabilities• features specific to crystals• future directions• getting involved
http://jmol.svn.sourceforge.net/viewvc/jmol/trunk/Jmol/jmol-crystal-workshop.ppt
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General Introduction to Jmol
Mission: The high-quality, real-time visualization of molecular structure, dynamics, and energetics.
Jmol is:
open source Java
cross-disciplinary
actively being developed
Jmol is not:
a commercial enterprise
a quantum computational package
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General Introduction to Jmol
Configurations:
Application
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General Introduction to Jmol
Configurations:
Java Applet
easily added
highly customizable
highly interactive
highly modular
signed or unsigned
in 20 languages
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General Introduction to Jmol
Configurations:
JavaScript App
identical to Java
works in all popular browsers, including
Safari for the iPad, android phones, etc.
somewhat slower than Java
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General Introduction to Jmol
Configurations:
Command-line Java application
server-side app
can run
“headless”
automated
workflow
.
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Jmol Examples from the Web
http://www.fiz-karlsruhe.de/icsd_web.html
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Jmol Examples from the Web
http://rruff.geo.arizona.edu/AMS/amcsd.php
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Jmol Examples from the Web
http://macxray.chem.upenn.edu
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Jmol Examples from the Web
http://chemapps.stolaf.edu/jmol/docs/examples-11/jcse
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Jmol Examples from the Web
http://j-ice.sourceforge.net/ondemand/
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General Capabilities of Jmol
File Loading
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General Capabilities of Jmol
File Loading
input configurations
structure optimizations
vibrations
molecular dynamics trajectories
primitive or conventional unit cells
over-ride of file-based unit cells and space groups
biomolecules
multiple files and files with multiple structures
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General Capabilities of Jmol
File Loading
directly from:
RCSB/PDB (75,000+ biomolecules)
NIH (250,000+ compounds; infinite IUPAC)
Uppsala Electron Density Server (57,000+ maps)
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Try this:
1. Open Jmol application
2. ALT-F M (file…get MOL)
3. Enter in the input box:
1-chlorobutane
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Try this:
1. Open Jmol application
2. ALT-F M (file…get MOL)
3. Enter in the input box:
1-chlorobutane
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Using the console. Now try this:
1. ALT-F L (file…Console)
2. Enter in the console:
zap
load $1-chlorobutane
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Using the console. Now try this:
1. ALT-F L (file…Console)
2. Enter in the console:
zap
load $1-chlorobutane
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But try this:
Enter in the console:
load $1-thiobutane
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But try this:
Enter in the console:
load $1-thiobutane // oops! doesn’t work!
apparently the OPSIN program at the server doesn’t recognize “thio”
nothing we can do about that…or is there…
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Try this:
(press up arrow once or twice)
load $1-chlorobutane
{_Cl}.element = “S”
calculate hydrogens
minimize
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Try this:
load $1-chlorobutane
{_Cl}.element = “S” // “change all chlorines to sulfur”
calculate hydrogens // “add in missing hydrogens”
minimize // “fix the structure”
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General Capabilities of Jmol
Scripting
Jmol 12.2 has a rich scripting language that is easily accessed via a console, a pop-up menu, or via an API.
There are nearly 2000 semantic tokens and about 150 commands.
The HELP command accesses the interactive script documentation directly at
http://chemapps.stolaf.edu/jmol/docs
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General Capabilities of Jmol
Output/Export Options
Jmol can export a view to several formats, including:
POV-Ray (fancy ray-tracing some people like)
VRML (can be used for 3D-printing)
X3D (XML version of VRML)
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General Capabilities of Jmol
Output/Export Options
Structures can be saved in PDB, MOL, and XYZ formats.
Only the selected atoms are written, allowing for creating files that are subsets of the original file.
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General Capabilities of Jmol
Output/Export Options
Images can be created in JPG and PNG formats.
A special “PNGJ” format is interesting: • combines an image and a ZIP file• retains the full state of Jmol• includes all files used in the formation of the image• allows dragging the image back into the application to restore
the state
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Try this:
load “http://www.theochem.unito.it/crystal_tuto/mssc2008_cd/tutorials/nanotube/output/test_nano03.out” {3 1 1}
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Now add:
set zshade on
set zshadepower 5
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Now add:
set zshade on
set zshadepower 5 // removes back side of nanotube
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Now save the structure and delete it:
write PNGJ nano.png
zap
Response:OK PNGJ 47349 C:/jmol-dev/bobtest/nano.png; quality=-1; width=642; height=452
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Now, here’s the cool part: Find that image on your computer and drag it back into Jmol or use CTRL-C to clip it from the directory and CTRL-V to paste it into Jmol.
Cool, eh?
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General Capabilities of Jmol
Rendering Options
ball and stick
wireframe
spacefill
dots, stars
polyhedra
ellipsoids (tensors)
cartoons
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General Capabilities of Jmol
Coloring Options
CPK
custom colors
color by property
{*}.temperature = {*}.vxyz.allcolor temperature
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General Capabilities of Jmol
Depicting vibrations
arrows
animation
vectors on
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Surface Capabilities of Jmol
Isosurface Creation from Cube Data
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Surface Capabilities of Jmol
Built-in surfaces include Van der Waals and contacts
(this is a ligand in a binding site, actually)
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Surface Capabilities of Jmol
Built-in surfaces include Van der Waals and contacts
isosurface select {ligand} only vdw
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Surface Capabilities of Jmol
Built-in surfaces include Van der Waals and contacts
contact {ligand} surface
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Surface Capabilities of Jmol
Built-in surfaces include Van der Waals and contacts
contact {ligand} trimmed
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Surface Capabilities of Jmol
Built-in surfaces include Van der Waals and contacts
contact {ligand} hbond
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Surface Capabilities of Jmol
Isosurface Creation from Cube Data
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Surface Capabilities of Jmol
Isosurface Creation from Cube Data
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Surface Capabilities of Jmol
Isosurface Creation from Cube Data
(POV-ray output)
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Surface Capabilities of Jmol
Cube/Polygon File Loading
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Surface Capabilities of Jmol
Molecular Orbitals -- Basis File Loading
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Molecule Building
Jmol’s modelKitMode allows for the creation and modification of models.
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Jmol Virtual Model Kit
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Jmol Virtual Model Kit
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Jmol Virtual Model Kit
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Jmol Virtual Model Kit
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Jmol Virtual Model Kit
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Jmol Virtual Model Kit
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Jmol Virtual Model Kit
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Jmol Virtual Model Kit
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Jmol Virtual Model Kit
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Jmol Virtual Model Kit
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Jmol Virtual Model Kit
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Jmol Virtual Model Kit
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Jmol Virtual Model Kit
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Jmol Virtual Model Kit
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Minimization
Jmol uses the Universal Force Field (UFF) to allow rapid minimization of structures.
You can fix parts of the structure that you don’t want minimized, and you set Jmol to automatically minimize a structure when atoms are moved
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Minimization
Jmol uses the Universal Force Field (UFF) to allow rapid minimization of structures.
You can fix parts of the structure that you don’t want minimized, and you set Jmol to automatically minimize a structure when atoms are moved
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Features Specific to Crystals
space groupsunit cells
slabs and polymersellipsoids
Multipole analysis tensors as ellipsoids
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Features Specific to Crystals
space groupsunit cells
slabs and polymersellipsoidsMiller planes
http://chemapps.stolaf.edu/jmol/docs/examples-12/hkl.htm
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Features Specific to Crystals
space groupsunit cells
slabs and polymersthermal ellipsoidsMiller planesoperator visualization
http://chemapps.stolaf.edu/jmol/docs/examples-11/jcse
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Features Specific to Crystals
load load {1 1 1} / load {555 555 1}
load {1 1 1} packed / load {555 555 -1} load {555 555 0}
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Features Specific to Crystals
load “alpha_PbO.out” {2 2 1} SUPERCELL {3 1 1}
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Future Directions for Jmol
reciprocal lattice
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Future Directions for Jmol
reciprocal latticebrillouin zone
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Future Directions for Jmol
closer inter-operativity with CRYSTAL
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Thank you!
Special thanks to:
Roberto Dovesi
Piero Ugliengo
Pieremanuele Canepa
Jacopo Baima Erik Wyatt (contact command)
The Jmol user group
The Jmol development team
St. Olaf College
https://sourceforge.net/p/jmol/code/18636/tree/trunk/Jmol/ _documents/jmol-crystal-workshop.ppt