[gmx-users] still change after equilibriated

[Chris Gaughan]

Which ensemble are you using?
CG


--- Rongliang Wu <wurl04 at iccas.ac.cn> wrote:

> Hello gmx-users,
> 
> i have equilibriated a system after 7 ns, and out of
> curiosity i continued run until 9ns. but i found the
> following phenomenon:
>           Statistics over 1000001 steps [ 5000.0000
> thru 7000.0005 ps ], 9 data sets
> 
> Energy                      Average       RMSD    
> Fluct.      Drift  Tot-Drift
>
-------------------------------------------------------------------------------
> Potential                  -8174.09          0      
>    0 -0.0167593   -33.5187
> Temperature                 299.735          0      
>    0 -2.3866e-06 -0.0047732
> Pressure (bar)             0.993253    417.974   
> 417.974 -0.000471878  -0.943758
> Box-X                       3.27009          0      
>    0 -7.43729e-07 -0.00148746
> Density (SI)                967.094          0      
>    0 0.000662033    1.32407
> Pres-XX (bar)               3.73019    721.395   
> 719.606 -0.0879504   -175.901
> Pres-YY (bar)               2.69262    624.848   
> 623.924 -0.0588169   -117.634
> Pres-ZZ (bar)              -3.44305    728.557   
> 723.708   0.145352    290.704
> #Surf*SurfTen              -21.9101    2811.25   
> 2780.78   0.714987    1429.98
> Heat Capacity Cv:      12.4718 J/mol K (factor = 0)
> 
> Statistics over 1000001 steps [ 7000.0005 thru
> 9000.0000 ps ], 9 data sets
> 
> Energy                      Average       RMSD    
> Fluct.      Drift  Tot-Drift
>
-------------------------------------------------------------------------------
> Potential                  -8229.97          0      
>    0  0.0348891    69.7783
> Temperature                 299.735          0      
>    0 1.12632e-06 0.00225264
> Pressure (bar)              1.10322    419.616   
> 419.616 -0.000406983  -0.813967
> Box-X                       3.26972          0      
>    0          0          0
> Density (SI)                967.428          0      
>    0 2.26927e-05  0.0453855
> Pres-XX (bar)              -57.2399    737.021    
> 736.43  0.0511137    102.227
> Pres-YY (bar)                16.767    613.566   
> 613.507 -0.0148347   -29.6693
> Pres-ZZ (bar)               43.7826    732.279   
> 731.959    -0.0375        -75
> #Surf*SurfTen               209.332    2795.88   
> 2793.91  -0.181749   -363.498
> Heat Capacity Cv:      12.4718 J/mol K (factor = 0)
> 	
> why the pressure in different orientations becomes
> much larger. is it that the only meaningful pressure
> value is the the scalar pressure?
> 
> 
> Thanks!
> 
> Regards!
>                     
> Sincerely,
> 
> Rongliang Wu
> State Key Laboratory
> of Polymer Physics and Chemistry
> Center of Molecular Science
> Institute of Chemistry
> Chinese Academy of Sciences
>  				
> 
> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡wurl04 at iccas.ac.cn
> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2005-12-20
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