CCL: Langevin Dynamics

[Bob Johnson <robertjo-.-physics.upenn.edu>]

 Sent to CCL by: Bob Johnson [robertjo _ physics.upenn.edu]
 Hello everyone,
 I am simulating a single stranded DNA molecule adsorbing to a carbon nanotube.
 I've conducted simulations with various amounts of water ranging from complete
 hydration to complete vacuum. I have also looked at how the DNA conformation
 about the nanotube changes upon removing water. It seems that the water
 effectively screens the DNA base-tube interactions. Removing the water allows
 the DNA to form a tighter conformation about the nanotube.
 Since, ultimately, I am interested in the DNA conformation about the nanotube in
 vacuo, would using Langevin dynamics for the adsorption process be useful?
 Thanks,
 Bob Johnson
 robertjo%x%physics.upenn.edu