[gmx-users] -1.8 Equilibration pressure during MD simulation

[Quin K]

Hi

I used lyzozyme in water tutorial by virginia tech for MD simulation of a
protein, *pdb id = 2NT7*.
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx
-tutorials/lysozyme/index.html
During equilibration step of MD simulation for a protein I got following
results for pressure.
Would the minus pressure value be a problem during MD production step?
What should be done to increase the pressure to 1 atm ?


Energy                      Average   Err.Est.       RMSD  Tot-Drift
------------------------------------------------------------
-------------------
Pressure                   -1.83425        2.8    124.812  -0.905452  (bar)



*Other results:*

Energy                      Average   Err.Est.       RMSD  Tot-Drift
------------------------------------------------------------
-------------------
Density                     1025.74       0.32    2.01623    1.97406
 (kg/m^3)



Thanks
Regards