Due to local system maintenance on Tuesday, September 27th, nanoHUB will be unable to launch simulation jobs on clusters conte, rice, carter, and hansen. We apologize for any inconvenience.
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Why didn’t converge experimental data and calculated spectra?
Closed | Responses: 0
Hello, I use UV-Vis spectra simulator. But the calculated spectra via simulator didn't converge any experimental results. Why?
Does it simulate at 0 K or room temperature?
add some parameters
How do I add some parameters, such as temperatures, basis functions, etc. I use Avogadro software for construct of molecules, and I found input file for Orca...
Has it any time limit of this tool for during calculation?
Closed | Responses: 1
Open | Responses: 1
Can I use this tool to simulate graphene sensor to bacteria like E.coli? That means when different concentration’s bacteria is bond to the graphene sensor surface, the simulator detect...
Cartesian coordinates of sodium heptagluconate
I have used the Babel programm in order to convert the *.mol file from the ISIS Draw to the XYZ format.
When I copy/paste this coordinates the programm don’t recognise them.
How to upload
Closed | Responses: 2
in what format I can upload molecules for studing their properties in the NUITNS toolkit?