[gmx-users] high pressure simulations
matsikora at gmail.com
Thu Nov 15 13:48:39 CET 2007
i am trying to set up high pressure simulations of a protein. I am using NPT
ensemble, with isotropic pressure scaling, standard compressibility, room
temperature. I am wondering how I can rise pressure from 1 bar to as much as
5 kBar. Is it safe to do it under Parinello-Raman coupling? I want to avoid
huge oscillations of a box while adding the pressure - they can result in a
box explosion/collapse. Would setting tau_P to some bigger value (like 100
or something) make any difference?
I appreciate any help
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