Re: [AMBER] Equilibrium temperature is higher than the target temperature in Langevin dynamics

From: David A Case <>
Date: Wed, 25 Nov 2015 08:02:50 -0700

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.


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Received on Wed Nov 25 2015 - 07:30:04 PST
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