[gmx-users] NPT - umbrella sampling

Steven Neumann s.neumann08 at gmail.com
Thu Feb 23 10:53:36 CET 2012

Dear Justin and Gmx Users,

I extracted 42 frames from my trajctory of pulling ligand away from my
protein (no position restarined). I would like to run NPT before running
umbrella sampling simulations. As far I see Justin in his tutorial NPT and
umbrella sampling mdp files looks the same which means you did not restrain
whole protein in your system during NPT? Why?
Shall rund NPT withou restraining protein and ligand before umbrella
sampling in each window?

Thank you,

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