[gmx-users] pressure coupling error in umbrella sampling

kordzadeh at aut.ac.ir kordzadeh at aut.ac.ir
Sun Feb 11 16:33:28 CET 2018

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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