[gmx-users] averaged pressure not consistent with set value

Justin A. Lemkul jalemkul at vt.edu
Sun Mar 21 16:57:05 CET 2010

Wu Rongqin wrote:
> Dear all,
> I performed NVT md to my system and found that T is ok. However, from 
> there I continued to NPT and found that after 100ps, the veraged 
> Pressure is -4.0 bar, far away from 1 bar I set.
> Is this because 100ps is not enough for pressure coupling as the 
> starting box is too larger?
> How to solve this problem then?

You haven't given nearly enough information.  Please describe your system, how 
you built it, and post your .mdp file.  There are a number of reasons that this 
could be happening, but without more information it's just guesswork.


> Regards
> R Q Wu


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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