Mark Abraham wrote:
Vitaly V. Chaban wrote:
Mark,
In "g_energy -h" I see nothing abous viscosity except the option
"-vis". The command line is as I wrote earlier:
"g_energy -vis -acflen 1001"
The system is liquid water. The simulation time is 2 000 ps. The file
I look into is enecorr.xvg.
What the error of some sort do you mean?
-acflen is measured in trajectory frames. How many relevant frames exist
in the trajectory file?
Viscosity in g_energy is computed from the pressure tensor which is
stored in the energy file. Unfortunately is seems like the acflen is
ignored in this case. Please submit a bugzilla.
On the other hand you need all the data you can get for this quantity,
because it converges extremely slowly.
Mark
Vitaly
When using g_energy to calculate viscosity ("g_energy -vis"), in
enecorr.xvg the ACF of stress tensor is output. How can one specify
the "acflen" of this ACF?
I try the key "g_energy -vis -acflen XXX" but the length of the ACF is
still equal to the half of the trajectory length.
If you read g_energy -h, you will need to specify the ACF length in a
particular way. If you'd given us your actual command line and some
information about your trajectory, you might have gotten a definitive
answer... as it is, we can only assume you made an error of some
sort! :-)
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