forked from lijiext/lammps
40 lines
1.1 KiB
Plaintext
40 lines
1.1 KiB
Plaintext
|
# This example demonstrates the use of various fix qeq variants with
|
||
|
|
# that defines and uses charges, in this case pair_style buck/coul/long
|
||
|
|
|
||
|
|
units metal
|
||
|
|
atom_style charge
|
||
|
|
|
||
|
|
read_data data.aC
|
||
|
|
|
||
|
|
pair_style buck/coul/long 12.0
|
||
|
|
pair_coeff 2 2 1388.77 .3623188 175.0
|
||
|
|
pair_coeff 1 2 18003 .2052124 133.5381
|
||
|
|
pair_coeff 1 1 0 .1 0
|
||
|
|
kspace_style ewald 1e-6
|
||
|
|
|
||
|
|
neighbor 1.0 bin
|
||
|
|
neigh_modify delay 0 every 1 check yes
|
||
|
|
|
||
|
|
group type1 type 1
|
||
|
|
compute charge1 type1 property/atom q
|
||
|
|
compute q1 type1 reduce ave c_charge1
|
||
|
|
group type2 type 2
|
||
|
|
compute charge2 type2 property/atom q
|
||
|
|
compute q2 type2 reduce ave c_charge2
|
||
|
|
variable qtot equal count(type1)*c_q1+count(type2)*c_q2
|
||
|
|
|
||
|
|
thermo_style custom step pe c_q1 c_q2 v_qtot
|
||
|
|
thermo 1
|
||
|
|
|
||
|
|
timestep 0.0001
|
||
|
|
|
||
|
|
velocity all create 300.0 1281937
|
||
|
|
fix 1 all nve
|
||
|
|
|
||
|
|
#fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2
|
||
|
|
#fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2
|
||
|
|
#fix 2 all qeq/slater 1 10 1.0e-6 100 param.qeq2
|
||
|
|
fix 2 all qeq/dynamic 1 10 1.0e-2 100 param.qeq2
|
||
|
|
|
||
|
|
run 10
|