ssDNA binding to Carbon Nanotube

GROMACS version:
GROMACS modification: Yes/No
Here post your question
I am trying to simulate binding of ssDNA to the Carbon nanotube however, I ran into the following problems-

  1. I can’t find a way to generate a pdb file for a ssDNA.
  2. I have been able to simulate nanotube in water using GROMACS but couldn’t figure out how to add another molecule.

I am very new to this field any help will be sincerely appreciated.


Hi Sparsh,

For making the ssDNA models, there are a few ways to do it, if it just needs to be a single chain you could use 3DNA;

For adding another molecule, you can check tutorial 5 here;

Hope that helps

1 Like

Hi Jonah,

Thanks for the help.

What are the other ways to generate pdb files for ssDNA ?

Just want to know the other tools so that I can use them in other projects as well.


Sure, I tend to design my DNA in cadnano, then use the script to convert it, but that is usually for more structured DNA. You could also use the NAB module of Amber


The x3DNA website asks for .parm or .txt file for the DNA sequence. Is there a way to generate these files?

Thanks again for the help,

Hi Sparsh,
Sorry I missed this for so long. I’ve not much experience with .parm files, but for .txt files you can just use a text editor such as nano, vim or gedit (or notepad) and write in the bases you want,
All the best,