Dear all,
I want to use the fix gcmc to calculate the adsorption of gas in a box or on a surface. Could anyone share an example of fix gcmc for the latest version of Lammps ?
Thanks a lot
best wishes,
Jinhong
Dear all,
I want to use the fix gcmc to calculate the adsorption of gas in a box or on
a surface. Could anyone share an example of fix gcmc for the latest version
of Lammps ?
what is wrong with the examples given in the documentation?
http://lammps.sandia.gov/doc/fix_gcmc.html
Here’s a simple example that uses fix gcmc and works with the current version of LAMMPS. See below.
Paul
units real
atom_style atomic
boundary p p p
lattice fcc 0.1
region box block 0 1000 0 1000 0 1000
create_box 1 box
mass 1 83.80
pair_style lj/cut 10.0
pair_coeff 1 1 0.337824 3.69 10.0
thermo 100
compute_modify thermo_temp dynamic yes
variable chempot equal -2000
variable density equal atoms/vol
variable specdensity equal v_density1.39156E-251e27
variable chempotkcal equal ${chempot}/503.219
fix 2 all gcmc 1 100 100 1 29494 300.0 ${chempotkcal} 0.5
thermo_style custom step atoms f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] temp pe ke etotal press vol v_chempot v_specdensity
run 100000
Here’s a simple example that uses fix gcmc and works with the current version of LAMMPS. See below.
Paul
units real
atom_style atomic
boundary p p p
lattice fcc 0.1
region box block 0 1000 0 1000 0 1000
create_box 1 box
mass 1 83.80
pair_style lj/cut 10.0
pair_coeff 1 1 0.337824 3.69 10.0
thermo 100
compute_modify thermo_temp dynamic yes
variable chempot equal -2000
variable density equal atoms/vol
variable specdensity equal v_density1.39156E-251e27
variable chempotkcal equal ${chempot}/503.219
fix 2 all gcmc 1 100 100 1 29494 300.0 ${chempotkcal} 0.5
thermo_style custom step atoms f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] temp pe ke etotal press vol v_chempot v_specdensity
run 100000
f_2[1] etc are optional and are for output diagnostic purposes only. Please see the documentation for their meaning and details.
I do have a zeolite example that I can send later on.
Paul