Modified pair_styles reax and reax/c

simulation_name         reax.tatb  ! output files will carry this name + their specific extension

tabulate_long_range     0 ! denotes the granularity of long range tabulation, 0 means no tabulation

energy_update_freq      1 

remove_CoM_vel          500 ! remove the trans. & rot. vel around the CoM every 'this many' steps

nbrhood_cutoff          4.0  ! near neighbors cutoff for bond calculations in A

hbond_cutoff            10.0  ! cutoff distance for hydrogen bond interactions

bond_graph_cutoff       0.3  ! bond strength cutoff for bond graphs

thb_cutoff              0.001 ! cutoff value for three body interactions

q_err                   1e-6  ! average per atom error norm allowed in GMRES convergence

geo_format              0    ! 0: xyz, 1: pdb, 2: bgf

write_freq              0    ! write trajectory after so many steps

traj_compress           0    ! 0: no compression  1: uses zlib to compress trajectory output

traj_title              TATB ! (no white spaces)

atom_info               0    ! 0: no atom info, 1: print basic atom info in the trajectory file

atom_forces             0    ! 0: basic atom format, 1: print force on each atom in the trajectory file

atom_velocities         0    ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file

bond_info               0    ! 0: do not print bonds, 1: print bonds in the trajectory file

angle_info              0    ! 0: do not print angles, 1: print angles in the trajectory file 

Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).]                

Reactive MD-force field

 39       ! Number of general parameters                                        

   50.0000 !Overcoordination parameter                                          

    9.5469 !Overcoordination parameter                                          

atom_style	charge

read_data	data.rdx

pair_style	reax 10.0 1.0e-6

pair_style	reax 10.0 0 1.0e-6

pair_coeff	* * ffield.reax 1 2 3 4

compute reax all pair reax

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

thermo		10

thermo_modify	format float %15.14g

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

atom_style	charge

read_data	data.tatb

pair_style	reax 10.0 1.0e-6

# N.B. to match reax/c, set hbnewflag = 1

#     reax args: hbcut hbnewflag precision

#pair_style	reax 10.0 1 1.0e-6

pair_style	reax 10.0 0 1.0e-6

pair_coeff	* * ffield.reax 1 2 3 4

compute reax all pair reax

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	delay 0 every 5 check no

fix		1 all nve

thermo		1

thermo_style	custom step temp evdwl ecoul pe ke etotal press

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	0.0625

dump		1 all atom 25 dump.reax.tatb

dump_modify	1 scale no

dump		1 all custom 100 dump.reax.tatb id type q x y z

fix 		2 all reax/bonds 25 bonds.reax.tatb

run		25

# 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