[gmx-users] viscosity
leona taba
taba_leona at yahoo.com
Thu Sep 15 08:08:14 CEST 2005
first, I'm a new gromacs user and sorry for stupid
questions.
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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