in.qeq.buck
1dbd52a30cf7lammm-master-deprecated

in.qeq.buck
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			# 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
			replicate 2 2 2

			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 spcpu
			thermo 10

			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-4 100 param.qeq2
			fix 2 all qeq/fire 1 10 1.0e-4 100 param.qeq2

			run 100