[gmx-users] averaged pressure not consistent with set value
pronk at cbr.su.se
Sun Mar 21 16:59:09 CET 2010
Pressure and volume are very slowly converging thermodynamic variables; it might very well be that your system hasn't converged yet.
You should, however, see progression towards some average volume when you plot the volume as a function of time with g_energy.
On Mar 21, 2010, at 16:54 , 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?
> R Q Wu
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