I simulate particles in couette shear flow with NVT ensemble. The man codes are as follows. I use compute temp/partial or temp/com command to compute mobile particles’ temperature .But when using compute temp/partial 0 1 1 command, the temperature is about 1.3 in LJ unit, if using compute temp/com for mobile particles, the temperature is about 1.4 . What’s the matter? Why is the temperature 1.0 ?
There may be an error when I compute temperature, But I don’t know what is the error.
Any suggestion? Thanks a million. My code for temperature is as follows. the velocity of wall is +10/-10 in x direction, Thanks for your checking the error.
boundary p p f
group mobile type 1
group wall type 2 3
group upwall type 2
group lowall type 3
compute mobile system temp/partial 0 1 1 # compute mobile system temp/com
fix 1 mobile nvt 1.0 1.0 1.0 drag 0.2
fix_modify 1 temp mobile
fix 3 wall nve
fix 30 wall setforce 0.0 0.0 0.0
thermo_modify temp mobile