Questions & Answers (1-8 of 8)

1. How do you make the program generate double bonds in certain compounds?

   Q&A|Closed | Responses: 1

   https://nanohub.org/answers/question/2375

2. Why didn’t converge experimental data and calculated spectra?

   Q&A|Closed | Responses: 0

   Hello, I use UV-Vis spectra simulator. But the calculated spectra via simulator didn't converge any experimental results. Why?

   https://nanohub.org/answers/question/1734

3. Does it simulate at 0 K or room temperature?

   Q&A|Closed | Responses: 0

   https://nanohub.org/answers/question/1672

4. add some parameters

   Q&A|Closed | Responses: 0

   Dear developers, 

   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...

   https://nanohub.org/answers/question/1639

5. Has it any time limit of this tool for during calculation?

   Q&A|Closed | Responses: 1

   https://nanohub.org/answers/question/1638

6. biosensor simulation

   Q&A|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 the...

   https://nanohub.org/answers/question/1350

7. Cartesian coordinates of sodium heptagluconate

   Q&A|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. Can you help...

   https://nanohub.org/answers/question/1162

8. How to upload

   Q&A|Closed | Responses: 2

   in what format I can upload molecules for studing their properties in the NUITNS toolkit? Thanks.

   https://nanohub.org/answers/question/841