[gmx-users] Umbrella - NPT equilibration

Steven Neumann s.neumann08 at gmail.com
Mon Apr 30 11:31:42 CEST 2012

Dear Gmx Users,

My system invloves protein and ligan. I am pulling ligand away from my
protein, then extract coordinates to prepare windows. I am wondering
whether in Umbrella Sampling before running each window sampling do we run
positio restarin dynamics of protein and ligand e.g. for 100 ps to soak the
system or like in Justin tutorial his NPT equlibration was the same as
sampling with no restarints?

Thank you

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