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abhishek gottipati @ 07:06 PM on 09 Jun 2011

Hello, I am not much into simulations. I was doing some background research and this is what I have come across. I did not delve much into it. This list given is very small and limiting. Please do cross-check them. Most of the papers I read were MOLECULAR DYNAMICS SIMULATIONS. 1) Optimized Potential for Liquid Simulation (OPLS) BOSS, TINKER, GROMACS, Abalone,etc implement OPLS field forces 2) AMBER I read papers mostly for MD studies of DNA-CNT interactions and cell membrane- CNT interactions where – pressure conditions were imposed by : Parrinello- Rahman barostat – temp : Berendson thermostat – AMBER force field : for DNA – IP3P model : water – LJ potential for steric interactions and van-der-waals forces – cosine potential for angles – Empirical potential for swCNTs using Morse Potential

onte Carlo Simulation studies for metal functionalization of CNTs. I do not have the citations now. I just have some notes.

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