June 23, 2010, at 05:07 PM by 129.132.202.35 -

Deleted lines 12-14:

Note: there is an excellent article on how to visualize electron density data from Gaussian 09 files here: http://baoilleach.blogspot.com/2010/06/visualising-orbitals-and-density-with.html

June 23, 2010, at 05:07 PM by 129.132.202.35 -

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Note: there is an excellent article on how to visualize electron density data here:

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Note: there is an excellent article on how to visualize electron density data from Gaussian 09 files here:

June 23, 2010, at 04:58 PM by 129.132.202.35 -

Added lines 13-15:

Note: there is an excellent article on how to visualize electron density data here: http://baoilleach.blogspot.com/2010/06/visualising-orbitals-and-density-with.html

March 17, 2009, at 05:55 PM by 148.187.130.153 -

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March 17, 2009, at 05:54 PM by 148.187.130.153 -

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March 17, 2009, at 05:54 PM by 148.187.130.153 -

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March 17, 2009, at 05:53 PM by 148.187.130.153 -

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to:

(:title Surfaces:)

March 12, 2009, at 05:06 PM by 148.187.130.153 -

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http://molekel.cscs.ch/wiki/uploaded/sshots/orbitals_small.png

http://molekel.cscs.ch/wiki/uploaded/sshots/vdwmep_small.png

to:

http://molekel.cscs.ch/wiki/uploaded/sshots/orbitals_small.png

http://molekel.cscs.ch/wiki/uploaded/sshots/vdwmep_small.png

March 12, 2009, at 05:05 PM by 148.187.130.153 -

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http://molekel.cscs.ch/wiki/uploaded/sshots/density_small.png

%width=200px" http://molekel.cscs.ch/wiki/uploaded/sshots/connollymep_small.png

to:

http://molekel.cscs.ch/wiki/uploaded/sshots/density_small.png

http://molekel.cscs.ch/wiki/uploaded/sshots/connollymep_small.png

March 12, 2009, at 05:05 PM by 148.187.130.153 -

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http://molekel.cscs.ch/wiki/uploaded/sshots/density_small.png

http://molekel.cscs.ch/wiki/uploaded/sshots/connollymep_small.png

to:

http://molekel.cscs.ch/wiki/uploaded/sshots/density_small.png

%width=200px" http://molekel.cscs.ch/wiki/uploaded/sshots/connollymep_small.png

March 12, 2009, at 05:04 PM by 148.187.130.153 -

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http://molekel.cscs.ch/wiki/uploaded/sshots/density_small.png

http://molekel.cscs.ch/wiki/uploaded/sshots/connollymep_small.png

to:

http://molekel.cscs.ch/wiki/uploaded/sshots/density_small.png

http://molekel.cscs.ch/wiki/uploaded/sshots/connollymep_small.png

March 10, 2009, at 09:39 AM by 148.187.130.153 -

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Surfaces

to:

March 09, 2009, at 05:58 PM by 148.187.130.153 -

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http://bioinformatics.org/molekel/uploads/sshots/density_small.png

http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

to:

http://molekel.cscs.ch/wiki/uploaded/sshots/density_small.png

http://molekel.cscs.ch/wiki/uploaded/sshots/connollymep_small.png

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http://bioinformatics.org/molekel/uploads/sshots/orbitals_small.png

http://bioinformatics.org/molekel/uploads/sshots/vdwmep_small.png

to:

http://molekel.cscs.ch/wiki/uploaded/sshots/orbitals_small.png

http://molekel.cscs.ch/wiki/uploaded/sshots/vdwmep_small.png

June 08, 2007, at 01:55 PM by 148.187.130.131 -

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From Gaussian cube grid data

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From grid data read from Gaussian cube or ADF Tape41 files

December 21, 2006, at 12:04 PM by Ugo Varetto -

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Density Matrix

Connolly

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Density Matrix

Connolly

to:

Orbitals

Van der Waals

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Orbitals

Van der Waals

December 21, 2006, at 12:03 PM by Ugo Varetto -

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Orbitals http://bioinformatics.org/molekel/uploads/sshots/orbitals_small.png

Van der Waals http://bioinformatics.org/molekel/uploads/sshots/vdwmep_small.png

to:

http://bioinformatics.org/molekel/uploads/sshots/orbitals_small.png	http://bioinformatics.org/molekel/uploads/sshots/vdwmep_small.png
Orbitals	Van der Waals

December 21, 2006, at 12:02 PM by Ugo Varetto -

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http://bioinformatics.org/molekel/uploads/sshots/density_small.png (:title:) Density Matrix

Connolly http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

to:

http://bioinformatics.org/molekel/uploads/sshots/density_small.png	http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png
Density Matrix	Connolly

December 21, 2006, at 12:01 PM by Ugo Varetto -

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(:title:) Density Matrix http://bioinformatics.org/molekel/uploads/sshots/density_small.png

Connolly http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

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http://bioinformatics.org/molekel/uploads/sshots/density_small.png (:title:) Density Matrix

Connolly http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

December 21, 2006, at 12:00 PM by Ugo Varetto -

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Density Matrix http://bioinformatics.org/molekel/uploads/sshots/density_small.png

Connolly http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

to:

(:title:) Density Matrix http://bioinformatics.org/molekel/uploads/sshots/density_small.png

Connolly http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

December 21, 2006, at 11:58 AM by Ugo Varetto -

Changed line 16 from:

Orbitals http://bioinformatics.org/molekel/uploads/sshots/orbitals_small.png

Van der Waals http://bioinformatics.org/molekel/uploads/sshots/vdwmep_small.png

to:

Orbitals http://bioinformatics.org/molekel/uploads/sshots/orbitals_small.png

Van der Waals http://bioinformatics.org/molekel/uploads/sshots/vdwmep_small.png

December 21, 2006, at 11:58 AM by Ugo Varetto -

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Density Matrix http://bioinformatics.org/molekel/uploads/sshots/density_small.png	http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png
http://bioinformatics.org/molekel/uploads/sshots/orbitals_small.png	http://bioinformatics.org/molekel/uploads/sshots/vdwmep_small.png

to:

Density Matrix http://bioinformatics.org/molekel/uploads/sshots/density_small.png	Connolly http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png
Orbitals http://bioinformatics.org/molekel/uploads/sshots/orbitals_small.png	Van der Waals http://bioinformatics.org/molekel/uploads/sshots/vdwmep_small.png

December 21, 2006, at 11:57 AM by Ugo Varetto -

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Density Matrix http://bioinformatics.org/molekel/uploads/sshots/density_small.png

http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

to:

Density Matrix http://bioinformatics.org/molekel/uploads/sshots/density_small.png

http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

December 21, 2006, at 11:57 AM by Ugo Varetto -

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! Density Matrix http://bioinformatics.org/molekel/uploads/sshots/density_small.png

http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

to:

Density Matrix http://bioinformatics.org/molekel/uploads/sshots/density_small.png

http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

December 21, 2006, at 11:56 AM by Ugo Varetto -

Changed line 15 from:

http://bioinformatics.org/molekel/uploads/sshots/density_small.png Density Matrix

http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

to:

! Density Matrix http://bioinformatics.org/molekel/uploads/sshots/density_small.png

http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

December 21, 2006, at 11:55 AM by Ugo Varetto -

Deleted lines 0-1:

Update in progress

Changed line 15 from:

http://bioinformatics.org/molekel/uploads/sshots/density_small.png

http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

to:

http://bioinformatics.org/molekel/uploads/sshots/density_small.png Density Matrix

http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

December 21, 2006, at 11:54 AM by Ugo Varetto -

Changed lines 17-18 from:

http://bioinformatics.org/molekel/uploads/sshots/density_small.png

http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

http://bioinformatics.org/molekel/uploads/sshots/orbitals_small.png

http://bioinformatics.org/molekel/uploads/sshots/vdwmep_small.png

to:

http://bioinformatics.org/molekel/uploads/sshots/density_small.png	http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png
http://bioinformatics.org/molekel/uploads/sshots/orbitals_small.png	http://bioinformatics.org/molekel/uploads/sshots/vdwmep_small.png

December 21, 2006, at 11:53 AM by Ugo Varetto -

Changed lines 17-20 from:

http://bioinformatics.org/molekel/uploads/sshots/density_small.png Density Matrix

   http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png Connolly ||

http://bioinformatics.org/molekel/uploads/sshots/orbitals_small.png || http://bioinformatics.org/molekel/uploads/sshots/vdwmep_small.png ||

to:

http://bioinformatics.org/molekel/uploads/sshots/density_small.png

http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png

http://bioinformatics.org/molekel/uploads/sshots/orbitals_small.png

http://bioinformatics.org/molekel/uploads/sshots/vdwmep_small.png

December 21, 2006, at 11:52 AM by Ugo Varetto -

Changed lines 17-18 from:

http://bioinformatics.org/molekel/uploads/sshots/density_small.png | Density Matrix

http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png | Connolly

to:

http://bioinformatics.org/molekel/uploads/sshots/density_small.png Density Matrix

   http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png Connolly ||

December 21, 2006, at 11:51 AM by Ugo Varetto -

Added lines 16-19:

http://bioinformatics.org/molekel/uploads/sshots/density_small.png | Density Matrix

http://bioinformatics.org/molekel/uploads/sshots/connollymep_small.png | Connolly

http://bioinformatics.org/molekel/uploads/sshots/orbitals_small.png || http://bioinformatics.org/molekel/uploads/sshots/vdwmep_small.png ||

December 20, 2006, at 09:39 PM by Ugo Varetto -

Added lines 1-15:

Update in progress

Surfaces

Molekel can displaly the following surface types, with optional mapping of electrostatic potential:

Electron density
- Density Matrix
- Orbitals
From Gaussian cube grid data
Solvent Accessible Surface as iso-surface
Solvent Excluded Surface (Connolly)

Surface resolution is configurable for all surface types through step or probe radius parameters. Bounding box size is configurable for iso-surfaces.

Surfaces

ReferenceGuide.Surfaces History

Surfaces

Update in progress

Update in progress

Surfaces