# This example demonstrates the use of various fix qeq variants with pair reaxff
# You can comment in/out various versions below
#
# 1) Fix qeq/shielded generates the same results compared to fix qeq/reax when
#    used with pair_style reaxff, provided that the QEq parameters are the same.
#
# 2) Fix qeq/point and fix qeq/dynamic generate comparable results provided that
#    the QEq parameters are the same.  These two styles can also be used with 
#    pair_style reaxff.

units		real
atom_style	charge

read_data	data.CHO

pair_style	reaxff NULL checkqeq no
pair_coeff	* * ffield.reax.cho H C O

neighbor	1 bin
neigh_modify	every 1 delay 0 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
group    	type3 type 3
compute   	charge3 type3 property/atom q
compute   	q3 type3 reduce ave c_charge3
variable   	qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3

thermo_style  	custom step pe c_q1 c_q2 c_q3 v_qtot
thermo     	1

velocity  	all create 300.0 1281937 
fix		1 all nve

fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq.reax
#fix             2 all qeq/shielded 1 10.0 1e-6 400 param.qeq1
#fix             2 all qeq/point 1 10.0 1e-6 400 param.qeq1
#fix             2 all qeq/dynamic 1 10.0 1e-3 100 param.qeq1

timestep	0.25

run		10