[gmx-users] NPT step after energy minimization

Jianna Blocchi jianna_blocchi at yahoo.com
Wed Mar 20 18:34:30 CET 2019

Dear all
The box simulation contains polymer and ions.I should perform the energy minimization followed by NPT step.I use Parrinello-Rahman barostat. continuation=nogen-vel=yesgen-temp=300But when I perform NPT step, I get an error:
WARNING 1 [file npt.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.
Any suggestions are appreciated.
Thank you.

With Best Regards.

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