VMD-L Mailing List

From: Gumbart, JC (gumbart_at_physics.gatech.edu)
Date: Thu Mar 23 2023 - 10:50:53 CDT

Check which molecules are displayed in the VMD main window. It might be off by default when loaded.

Best,
JC

On Mar 23, 2023, at 10:50 AM, Joel Subach <mjsubach_at_alumni.ncsu.edu<mailto:mjsubach_at_alumni.ncsu.edu>> wrote:

Hello JC thank you for your kind update:).

Yes, this procedure that you indicated is exactly what I input but the water molecule(s) did not appear in my VMD visual,
just the ethanol (see-screenshot labeled gau). Whereas the second log visualization via the Log QM Output File appropriately
visualized the final water interaction (see-screenshot labeled log).

On Wed, Mar 22, 2023 at 5:40 PM Gumbart, JC <gumbart_at_physics.gatech.edu<mailto:gumbart_at_physics.gatech.edu>> wrote:
Hi Joel,

In the water interaction tab, there is a “load QM input files” button at the bottom - is that what you are referring to? That works for me at least. If it doesn’t for you, can you describe what happens when you try it?

Best,
JC

On Mar 17, 2023, at 5:04 PM, Joel Subach <mjsubach_at_alumni.ncsu.edu<mailto:mjsubach_at_alumni.ncsu.edu>> wrote:

...and moreover I also tried to load the water interaction input (GAU) files into VMD via the Load GAU Files button
within the Water Int. tab of the ffTK GUI and this also did not promote visualization via VMD?

Thanks if you can help since I would like to superimpose these gau image files with the parmetized log file images
to visualize the water interaction optimization.

On Thu, Mar 16, 2023 at 3:51 PM Joel Subach <mjsubach_at_alumni.ncsu.edu<mailto:mjsubach_at_alumni.ncsu.edu>> wrote:
Hello I am working through the ffTK Tutorial 4 Charge Optimization and successfully
generated my .gau files (page-17 from below Tutorial Link). There is no gau
selection within the VMD visualization tab `Determine File Type´ not enabling me to
visualize my several .gau files and the selection Automatically only generates `Please
Select a File Type´ (see-attached screenshot).

Is there a way for me to still visualize my .gau files via VMD? Thanks:)

http://www.ks.uiuc.edu/Training/Tutorials/science/ffTK/fftk-tutorial.pdf

<gau.png><log.png>