[gmx-users] protein-SWCNT md simulation

Atila Petrosian atila.petrosian at gmail.com
Sat Jan 26 10:23:45 CET 2013

Dear all

I want to simulate protein-SWCNT by gromacs. IFf there is a complete
tutorial about that, please introduce me. According to the Andrea Minoia's
tutorial, there is no problem for MD simulation of the CNT solitude. I have
many question about simulation of the protein-SWCNT complex in water.

1) In tutorial, Andrea Minoia mention only  to the building CNT+ polymer
solvated system and Andrea Minoia did not mention to the force field.

2) If I use a specific force field for protein to obtain top file (pdb2gmx)
and If I use g-x2top to obtain top file for SWCNT, how to do simulation
this complex system?

Please guide me.

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