On Mon, Jul 16, 2012, Qian Wang wrote:
>
> I just wonder how the Langevin Dynamics (LD) works in Amber. When we set
> gamma_ln > 0, do we use LD exclusively? Do we invoke Newtonian dynamics
> in this case?
To expand on Jason's answer, although I think all this is in the Reference
Manual: you need to set ntt=3 and gamma_ln > 0 to get Langevin dynamics.
> Can we run Newtonian dynamics with Langevin thermostat?
No.
In addition to the wikipedia article, there are citations in the Amber12
Reference Manual to specific details of the Amber implementation.
....dac
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Received on Tue Jul 17 2012 - 05:00:03 PDT
