On Wed, Nov 25, 2015, jinfeng liu wrote:
>
> Recently, I performed molecular dynamics of the liquid water in TIP3P
> model. After the system was heated to 300K and equilibrated in 300 ps, I
> run the producution simulation. The temperature was controlled using the
> Langevin dynamics (ntt=3, gamma_ln=2.0) durig the production simulation.
> However, the equilibrium temperature (305K) was slightly higher than the
> target temperature which was 300K.
Something is wrong here. Can you post your mdin file? I fear that some
unexpected combination of input parameters is leading to this result.
....dac
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Received on Wed Nov 25 2015 - 07:30:04 PST
