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add some parameters
Closed | Responses: 0
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...
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
Closed | Responses: 1
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.
Does it simulate at 0 K or room temperature?
Has it any time limit of this tool for during calculation?
How to upload
Closed | Responses: 2
in what format I can upload molecules for studing their properties in the NUITNS toolkit?
Why didn’t converge experimental data and calculated spectra?
Hello, I use UV-Vis spectra simulator. But the calculated spectra via simulator didn't converge any experimental results. Why?