(no subject)

Dear all

I have this input file lines :

i am trying to set a Zero Kelvin temperature system but this not working , as below :

velocity all create 0.0 1 mom yes rot yes dist gaussian #

timestep 0.001 #corresponding to 1 fs

thermo_style custom step temp pe ke etotal press vol xlo xhi ylo yhi zlo zhi
thermo 100

dump 1 all custom 10 dump.W-00k id type x y z vx vy vz

fix 1 all npt temp 0.0 0.0 0.1 iso 0.0 0.0 1.0 #

can you please let me know how to set a zero tempereture system

thank you

Dear all

I have this input file lines :

i am trying to set a Zero Kelvin temperature system but this not working ,
as below :

velocity all create 0.0 1 mom yes rot yes dist gaussian #

velocity create will generate a *velocity distribution*. at 0K there
is no such thing possible. simply use

velocity all set 0.0 0.0 0.0

however, that is also the default unless the velocities are set by
other means (e.g. reading a restart or data file).

timestep 0.001 #corresponding to 1 fs

thermo_style custom step temp pe ke etotal press vol xlo xhi ylo yhi zlo zhi
thermo 100

dump 1 all custom 10 dump.W-00k id type x y z vx vy vz

fix 1 all npt temp 0.0 0.0 0.1 iso 0.0 0.0 1.0 #

you cannot run MD at 0K. atoms won't move without kinetic energy. see
newton's equation of motion.

axel.