in.qeq.reaxc
bf8dc7e0698dlammps-icms

in.qeq.reaxc
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			# This example demonstrates the use of various fix qeq variants with pair reax/c
			# 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 reax/c, 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 reax/c.

			units real
			atom_style charge

			read_data data.CHO

			pair_style reax/c 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