Dear LAMMPS users ,
Greetings .
I have two graphene layers with water and Na Cl ( attached file ) .
I want to do NVT on this system at 300 K but when I use fix nvt I can not control the temperature !
The Temperature is around 60 K !
part of my input file :
fix 1 tip4p shake 0.0001 10 100 b 1 a 1
#---------minimization (using fix langevin) ---------"
timestep 0.1
fix fxlan mobile langevin 1.0 1.0 100.0 48279
fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation)
thermo 1000
dump dd2 all custom 100 *min.cfg id mol type q xs ys zs
run 10000
unfix fxlan
unfix fxnve
data.ion_water (221 KB)
Dear LAMMPS users ,
Greetings .
I have two graphene layers with water and Na Cl ( attached file ) .
I want to do NVT on this system at 300 K but when I use fix nvt I can not
control the temperature !
The Temperature is around 60 K !
part of my input file :
fix 1 tip4p shake 0.0001 10 100 b 1 a 1
#---------minimization (using fix langevin) ---------"
timestep 0.1
fix fxlan mobile langevin 1.0 1.0 100.0 48279
fix fxnve mobile nve # <-- needed by fix langevin (see lammps
documentation)
thermo 1000
dump dd2 all custom 100 *min.cfg id mol type q xs ys zs
run 10000
unfix fxlan
unfix fxnve
#------------------------------------------------------------
timestep 1.0
fix 2 mobile nvt temp 300.0 300.0 100.0
mobile group is just water and Na Cl .
Can you please let me know what the problem is ?
you are apparently applying time integration and thermalization to
only part of your system (group mobile), so how do you think would
LAMMPS know that you are only interested in that part of your system
and display only the temperature for that part rather than the entire
system?