[gmx-users] initial structure generation for performing MD simulations

soumadwip ghosh soumadwipghosh at gmail.com
Sun Sep 20 17:56:51 CEST 2015

Hi all,
       Is there any way to insert a 12 nt DNA inside a 15x15 single
wall carbon nanotube using some scripts in VMD or some tools like
Packmol? I want to study the displacement of nucleic acids from the
core of a CNT at different conditions (temperature, solvent or
incrporation of fillers). Can anyone suggest me a way to build up my
initial structure or do I have to run a short simulation to achieve
the same (ref. Gao et al. 2006. Nano Letters)?

Thanks for your time in advance

Soumadwip Ghosh
Research Fellow

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