Hello everyone,
I encounter an question on a MD simulation. I’m simulating a elecrochemical process, and use Cu and Pt as electrodes. And I want to let the two reach balance and stick to electrolyte automatically.
However, my electrodes couldn’t move evenif I didn’t use setforce command. Is there someone konws how to deal the trouble? I will appreciate it. My lammps edition is 27May2021, and my
input documents are as follows.
In
----------------- Init Section -----------------
units real
boundary p p p
atom_style full
pair_style lj/cut/coul/long 10.0
pair_modify mix arithmetic
bond_style harmonic
angle_style harmonic
special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 0.8333
kspace_style pppm 1.0e-1
neighbor 2 bin
----------------- Atom Definition Section -----------------
read_data “system.data”
----------------- Settings Section -----------------
include “system.in.settings”
#------ Group set -----
group Cu type 1
group Pt type 2
group wat type 3 4
group K type 5
group HA type 6
group OA type 7
group Br type 8
group ions type 5 6 7 8
group sol union wat ions
group wall type 1 2
group H3O union HA OA
delete_atoms overlap 0.1 all all
variable q atom q
variable etype equal 8
region down block INF INF INF INF INF 0
region up block INF INF INF INF 0 INF
region rbotwall block INF INF INF INF INF -60
region rtopwall block INF INF INF INF 60 INF
region rwall union 2 rbotwall rtopwall
region xyoutcell block -20 20 -20 20 INF INF side out
group up region up
group down region down
group bw region rbotwall
group tw region rtopwall
group rwall region rwall
group xyoutcell region xyoutcell
group outwall intersect xyoutcell rwall
delete_atoms group outwall
delete_atoms group wat
group upwall intersect wall up
group downwall intersect wall down
compute qleft bw reduce sum v_q
compute qright tw reduce sum v_q
compute qall rwall reduce sum v_q
compute tempsl sol temp
----pre-balance----
minimization
minimize 1.0e-4 1.0e-6 100 1000
min_style sd
timestep 0.25
thermo 10000
fix 1 sol nvt temp 300.0 300.0 100.0
dump mydump all custom 10000 dump.lammpstrj id mol element q x y z
dump_modify mydump sort id element Cu Pt HW OW K HA OA Br
run 200000
write_data 0.05ns.data
write_restart 0.05ns.res
