git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5851 f3b2605a-c512-4ea7-a41b-209d697bcdaa

examples/reax/in.reaxc.rdx

@@ -0,0 +1,43 @@
+# REAX potential for RDX system
+# this run is equivalent to reax/in.reax.rdx
+
+units		real
+
+atom_style	charge
+read_data	data.rdx
+
+pair_style      reax/c NULL
+pair_coeff      * * ffield.reax 1 2 3 4
+
+compute reax all pair reax/c
+
+variable eb  	 equal c_reax[1]
+variable ea  	 equal c_reax[2]
+variable elp 	 equal c_reax[3]
+variable emol 	 equal c_reax[4]
+variable ev 	 equal c_reax[5]
+variable epen 	 equal c_reax[6]
+variable ecoa 	 equal c_reax[7]
+variable ehb 	 equal c_reax[8]
+variable et 	 equal c_reax[9]
+variable eco 	 equal c_reax[10]
+variable ew 	 equal c_reax[11]
+variable ep 	 equal c_reax[12]
+variable efi 	 equal c_reax[13]
+variable eqeq 	 equal c_reax[14]
+
+neighbor	2.5 bin
+neigh_modify	every 10 delay 0 check no
+
+fix		1 all nve
+fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
+
+thermo		10
+thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
+
+timestep	1.0
+
+dump		1 all atom 10 dump.reax.rdx
+
+
+run		100