How to display automatically the atoms in Gaussian cube file format
Gaussian cube file formats include the information about each atom's positions as well as the volumetric data. But, Chimera only displays the volumetric data when importing the cube file format. I want to know how to display automatically the atoms whose positions is included in the cube file, together with the volumetric data.
Hi Hyung, The Chimera Gaussian cube file reader ignores the atoms specified in the file and just displays the volume data. I'll add to our requested features list an entry to also display the atoms. There are hundreds of new features requested and I do not know when this one might get done. Eric Pettersen says that if you have a Gaussian checkpoint file with the same atoms you can open that and it will display the atoms. Tom Hyung Jun Lee wrote:
Gaussian cube file formats include the information about each atom's positions as well as the volumetric data. But, Chimera only displays the volumetric data when importing the cube file format.
I want to know how to display automatically the atoms whose positions is included in the cube file, together with the volumetric data.
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On Jan 26, 2009, at 2:30 PM, Thomas Goddard wrote:
Eric Pettersen says that if you have a Gaussian checkpoint file with the same atoms you can open that and it will display the atoms.
Mmmm, Gaussian formatted checkpoint file, that is. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu
participants (3)
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Eric Pettersen -
Hyung Jun Lee -
Thomas Goddard