Skip to content

Commit

Permalink
imporved solution
Browse files Browse the repository at this point in the history
  • Loading branch information
simongravelle committed Nov 18, 2023
1 parent 8b2bf35 commit c5394cf
Show file tree
Hide file tree
Showing 14 changed files with 47,567 additions and 36 deletions.
37,595 changes: 37,595 additions & 0 deletions docs/inputs/level1/breaking-a-carbon-nanotube/exercises/membrane/CH.airebo

Large diffs are not rendered by default.

Large diffs are not rendered by default.

Large diffs are not rendered by default.

Original file line number Diff line number Diff line change
@@ -0,0 +1,50 @@
# Initialisation

variable T equal 300

units real
atom_style molecular
boundary p p p
pair_style lj/cut 14

bond_style harmonic
angle_style harmonic
dihedral_style opls
improper_style harmonic

special_bonds lj 0.0 0.0 0.5

read_data cnt_molecular.data
include parm.lammps

change_box all x final -7 7 y final -7 7 # adjust the box size before replicating
replicate 3 3 1 # replicate along x y to make 9 CNTs

region center block INF INF 7 21 INF INF
group CNT_center region center
displace_atoms CNT_center move 7 0 0

# let us first equilibrate using NPT anisotropic
velocity all create ${T} 48455 mom yes rot yes
fix mynpt all npt temp ${T} ${T} 100 x 1 1 1000 y 1 1 1000

thermo 100

timestep 1.0
run 4000
unfix mynpt
reset_timestep 0

change_box all triclinic

dump mydmp all atom 500 dump.lammpstrj

# use simple NVT
fix mynvt all nvt temp ${T} ${T} 100

# deform the box progressively
fix muyef all deform 1 xy erate 5e-5

run 20000


Original file line number Diff line number Diff line change
@@ -0,0 +1,5 @@
pair_coeff 1 1 0.066047 3.4
bond_coeff 1 469 1.4
angle_coeff 1 63 120
dihedral_coeff 1 0 7.25 0 0
improper_coeff 1 5 180
Loading

0 comments on commit c5394cf

Please sign in to comment.