[AMBER] High pressure fluctuation in isothermal-isobaric ensemble

From: Ramin Salimi <ramin.salimi01.utrgv.edu>
Date: Wed, 31 May 2017 16:12:03 +0000

Dear All

I have done heating, and equilibration steps to prepare my system for the production run; however, in equilibration, I have set ntb=2 for all equilibration steps but when I look at the output file, for the first two equilibration, the pressure is zero, and for the other equilibration steps, there is so much irregularity in pressure such that in each of the output files for equilibration steps, RMS is very big for the pressure while I thought that I have tuned the equilibration to be done in constant-pressure, and constant temperature.

The order is min1, min2, equil1, heat, equil2, equil3, equil4, ......, equil8.

I have two questions: first, why do I see such a high RMS for pressure in equilibrium steps? second, why is the pressure zero in the first two steps of equilibration?

The link to the output files for the equilibration steps along with the parameter file is provided:


I would appreciate if you give me insight on what I have done wrong.



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Received on Wed May 31 2017 - 09:30:02 PDT
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