[gmx-users] average pressure

Mahboobeh Eslami mahboobeh.eslami at yahoo.com
Sat Sep 2 08:04:47 CEST 2017

Hi all GMX usereI have a large system composed of three protein chains. I simulated it in a triclinic box. I used Parrinello-Rahman with tau-p=2  in NPT equilibration step for 1000 ps. When I checked average pressure in this step, I find an average pressure of ~ 22 bar, rather than 1 bar. I extended this step for 3000 ps but I get similar value for average pressure. Which parameter must I change to get better average pressure?Please guide meThank you so much

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