WebMO Support Forum: Importing a previously created molecular structure

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WebMO Support Forum » Running WebMO Jobs » Build Molecule » Importing a previously created molecular structure

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Message

Chad Jolly

Posted on Monday, June 18, 2001 - 4:51 pm:

Is it possible to import a molecular structure in .xyz or .pdb format rather than recreating it with the supplied editor?

schmidt

Posted on Monday, June 18, 2001 - 11:13 pm:

Currently, the editor does not support the direct import of .xyz or .pdb structures due to Java security restrictions. However, a simple workaround is available:

Rather than enter a structure in the editor, simply leave the structure blank. Select to run a single point calculation in either Gaussian or MOPAC, and preview the input file. Paste in the .xyz geometry, and sumbit the job. You can then access the geometry using the "New Job Using this Geometry" in the View Job page, or from the Restart button if the job fails.

Chris Bingham

Posted on Thursday, June 30, 2005 - 2:37 pm:

When I try to import a molecule created in Gauss View, WebMo distorts aromatic rings and causes it to have to many bonds, and causes hydrogens to bond together. Is there any way to avoid this from happening?

schmidt

Posted on Thursday, June 30, 2005 - 2:58 pm:

If you would email the file that you are trying to import to schmidt@webmo.net I will take a look.

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