Why DNA not wrapping around BNNT in MD simulation?

13 April 2024 0 964 Report

I am doing a MD simulation of DNA, and BNNT in water. I get a stable simulation in which DNA, and BNNT wiggles around there positions ,but they don't seem to be attracted towards each other. I took the DNA file from CHARMM-GUI and set it restraint mode in nvt.mdp, npt.mdp files and free in md.mdp, but it didn't make any spiral movement around the nanotube.

The simulation time was considered 40 ns.

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