On Tue, Sep 18, 2012, Mo Chen wrote:
> I am running Langevin dynamics simulations (ntt=3) for organic solvent
> using Amber 11, and would like to calculate the self-diffusion coefficient
Just a note: diffusion properties will be messed up by the use of (almost
any) thermostat. So you should not expect the results to be physically
meaningful. If you want to study dynamics, you need to run NVE simulations.
...dac
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Received on Thu Sep 20 2012 - 06:00:02 PDT
