37 lines
1.2 KiB
Plaintext
37 lines
1.2 KiB
Plaintext
# Charge regulation lammps for simple weak electrolyte
|
|
|
|
units lj
|
|
atom_style charge
|
|
neighbor 3.0 bin
|
|
read_data data.chreg-acid
|
|
|
|
variable cut_long equal 12.5
|
|
variable nevery equal 100
|
|
variable nmc equal 100
|
|
variable pH equal 7.0
|
|
variable pKa equal 6.0
|
|
variable pIm equal 3.0
|
|
variable pIp equal 3.0
|
|
|
|
variable cut_lj equal 2^(1.0/6.0)
|
|
variable lunit_nm equal 0.72 # in the units of nm
|
|
velocity all create 1.0 8008 loop geom
|
|
|
|
pair_style lj/cut/coul/long ${cut_lj} ${cut_long}
|
|
pair_coeff * * 1.0 1.0
|
|
kspace_style ewald 1.0e-3
|
|
pair_modify shift yes
|
|
|
|
######### VERLET INTEGRATION WITH LANGEVIN THERMOSTAT ###########
|
|
fix fnve all nve
|
|
compute dtemp all temp
|
|
compute_modify dtemp dynamic yes
|
|
fix fT all langevin 1.0 1.0 1.0 123
|
|
fix_modify fT temp dtemp
|
|
|
|
fix chareg all charge/regulation 2 3 acid_type 1 pH ${pH} pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
|
|
thermo 100
|
|
thermo_style custom step pe c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8]
|
|
timestep 0.005
|
|
run 2000
|