Hi all, 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 Regards
-- Mateusz Sikora http://www.karakorum2008.e-gory.pl
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