[gmx-users] Pressure change after NPT equilibriation
shilpa_09honey at yahoo.com
Tue Nov 15 19:28:33 CET 2011
After doing NPT simulation I plot pressure and density. How much pressure change is
considered as normal? I'm getting pressure change +/- 500 bar, after doing NPT equilibration for most of my proteins. And for one of the protein it is as high as +/- 1000 bar.
Can anybody tell me what is the Normal/expected pressure change. My temperature is constant 300 K. (I m running simulations at normal conditions of temperature and pressure. 300K, 1 bar, using AMBER99SB FF, protein is globular with 92 amino acids). Log file etc, does not shows any warnings and simulation also does not show any inconsistent topology shifts.
After my production run also, i do not get any warnings. and my rmsd is below 0.2.
but i am not much happy with the pressure changing so much.
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