[gmx-users] pressure coupling error in umbrella sampling
mark.j.abraham at gmail.com
Mon Feb 12 02:00:34 CET 2018
Are you equilibrating?
On Sun, Feb 11, 2018, 16:34 <kordzadeh at aut.ac.ir> wrote:
> Hi all
> I 'm doing umbrella sampling, I '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
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