[lammps-users] about compute temp command

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1

hi,

I am trying to simulate tensile strain for nanowire
using NVT ensemble. I am so confused the compute temp
command. As far as I understand, if I use fix nvt
command, I should use compute fix-ID_temp command. My
question is that If I use these commands, should I
compute temperature firstly in 3D dimension, then 2D
dimension? and how can I determine compute fix-ID_temp
command to use two different dimensions?

Thanks.

Dilek Cakiroglu
Mechanical and Aerospace Engineering
Oklahoma State University

2

fix nvt creates its own compute temp, so normally
you shouldn't need to worry about creating one
of your own. Ditto for fix temp/rescale with its
various options. If you have a peculiar kind of
temperature you want to compute, then you
may want to look at the various compute temp/???
commands and see if one of them is what you want.
E.g. compute temp/partial to exclude certain directions
of motion.

Steve