DNA with CNT

User discussions
1

Dear all,

I am doing the simulation of DNA with CNT in water.
CNT is used as ligand and I mean to make it rigid. It means I want flexibility of DNA and rigidity of CNT.
Could you please tell me what should I do?
Because, upon simulation, CNT structure is ruined, leading to some errors.

Thanks.
Best

2

Hi,

you can utilize position restraints for the CNT if you fear it may fall apart.
https://manual.gromacs.org/documentation/2021/reference-manual/functions/restraints.html