[gmx-users] pressure coupling

kordzadeh at aut.ac.ir kordzadeh at aut.ac.ir
Mon Jan 1 08:43:36 CET 2018

Hello Dr.Lemkul

Thank you very much for your help and your answer

my average pessure is 1.5 bar and it fluctuates + and - 295 bar . 

as your guide, I will consider it near to 1 bar. I didn't know what I should do I thought pressure must converge to 1 bar exactly and 1.5 isn't appropriate

I get this pressure in after NPT step and I worried it's value of pressure changes and effects my results in production run.

Time of NPT step was 8.5 ns, I get this optimized time after 40 runs and this procedure is very time consuming.

I think I became too sensitive about pressure coupling. what is the acceptable deviation range?

should I select a optimize time for md (production run) that pressure is approximately near to 1 bar or time of production run isn't important?

In lysozyme tutorial in figure of pressure , there is a red line for average pressure, how does that line obtain?

Excuse me for the rudimentary quetion.

Thank you very much



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