rename some examples folders

This commit is contained in:
Axel Kohlmeyer
2021-06-29 20:21:53 -04:00
parent 878795e64a
commit 9d208c9ebd
396 changed files with 32 additions and 20 deletions

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# RDX coarse-grain model
units metal # ev, ps
atom_style dpd
atom_modify map array
lattice hcp 6.6520898 origin 0.0833333333333 0.25 0.25 orient z 1 0 0 orient x 0 1 0 orient y 0 0 1
variable xrep equal 10.0
variable yrep equal 10.0
variable zrep equal 10.0
region box block 0 ${xrep} 0 ${yrep} 0.0 ${zrep} units lattice
create_box 2 box
region atoms block 0 ${xrep} 0 ${yrep} 0.0 ${zrep} units lattice
create_atoms 1 region atoms
variable newx equal xhi*0.99998623082367843
variable newy equal yhi*0.96972098958539854
change_box all x final 0.0 ${newx} y final 0.0 ${newy} remap units box
comm_modify vel yes
mass * 222.12
timestep 0.01
pair_style multi/lucy linear 74923
pair_coeff * * table.multibody KEYWORD 16.00
fix 2 all nve
neighbor 0.0 bin
neigh_modify every 1 delay 0 check no once no
variable totEnergy equal pe+ke
thermo 1
thermo_style custom step temp press vol pe ke v_totEnergy pxx pyy pzz lx ly lz
thermo_modify format float %15.8f flush yes
velocity all create 300.00 9198783 mom yes rot yes dist gaussian
run 100