[gmx-users] pressure coupling error in umbrella sampling

[Mark Abraham]

Hi,

Are you equilibrating?

Mark

On Sun, Feb 11, 2018, 16:34 <kordzadeh at aut.ac.ir> wrote:

> Hi all
>
> I &#39;m doing umbrella sampling, I &#39;ve selected initial configuration
> , in NPT step I have this error
>
> WARNING 1 [file npt_umbrella.mdp]:
> You are generating velocities so I am assuming you are equilibrating a
>   system. You are using Parrinello-Rahman pressure coupling, but this can
>   be unstable for equilibration. If your system crashes, try equilibrating
>   first with Berendsen pressure coupling. If you are not equilibrating the
>   system, you can probably ignore this warning.
>
> can I ignore this warning?
>
> Any suggestion will be appreciated
>
> Regards
>
> Azadeh
>
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