[gmx-users] viscosity

leona taba taba_leona at yahoo.com
Fri Sep 16 13:01:39 CEST 2005


 i wanna know the viscosity of the water molecules in
the protein in water and elasticity of protein also. I
used g_energy -vis , the result looked like the
following. I searched literature of viscosity and
elasticity, however it is still hard to understand the
values i get from gromacs. I'd like to know the site
that describe how to calculate viscosity more simple
than i searched. how to calculate elasticity also. 
the following is what i get from gromacs.
1.
   @    title "Bulk Viscosity"
@    xaxis  label "Time (ps)"
@    yaxis  label "\8h\4 (cp)"
@ s0 legend "Shear"
@ s1 legend "Bulk"
   19.6078     141.175     73.7458
   39.2157     155.547     47.1863
   58.8235      179.24     45.0737
   78.4314      188.36     39.2445
   98.0392     199.355     30.7009
2.
  @    title "Shear viscosity using Einstein relation"
@    xaxis  label "Time (ps)"
@    yaxis  label "(kg m\S-1\N s\S-1\N)"
@TYPE xy
        10  0.00162696  0.00143204  0.00113582 
0.00139827
        30  0.00184312  0.00160504  0.00134872 
0.00159896
        50  0.00154051  0.00212251  0.000928209 
0.00153041
        70  0.00151729  0.00170263  0.000904012 
0.00137464
        90  0.00172047  0.00149091  0.000669996 
0.00129379
3.
 @    title "Shear viscosity integral"
@    xaxis  label "Time (ps)"
@    yaxis  label "(kg m\S-1\N s\S-1\N ps)"
@TYPE xy
        20   0.0325392   0.0286408   0.0227164  
0.0279655
        40   0.0694017   0.0607415   0.0496908  
0.0599447
        60    0.100212    0.103192    0.068255  
0.0905529
        80    0.130558    0.137244   0.0863352   
0.118046
> what is the number of  vicosity and  that value is
calculated from water molecules only?
appreciate your help, 
leona taba 



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