hello!
I am trying to get the pairwise energy between two atoms, 1 carbon and another nitrogen kept 12 Å from each other initially. I displace the atom but I keep getting energy as 0. I want only pairwise energy so I haven’t provided any velocity/temperature. Can someone please advice me? Thank you. Here is my input script :
#Deposit file
clear
echo both
#-------------------------------INITIALISE SYSTEM-----------------------------
units real
atom_style charge
boundary p p p
timestep 0.25
#---------------------------DEFINE GROUPS AND AND VARIABLES-------------------
read_data input_equi.dat
group n2 type 2
group carbon type 1
#-------------------------------SET POTENTIAL-------------------------------
pair_style reax/c NULL checkqeq no
pair_coeff * * ffield.reax C N
neigh_modify delay 1 check yes
velocity carbon set NULL NULL NULL units box
velocity n2 set NULL NULL NULL units box
compute reax all pair reax/c
variable ew equal c_reax[11]
thermo_style custom epair evdwl elong v_ew
#-------------------------------LOOP DEFINITIONS---------------------------
variable imax equal 1000
variable i loop ${imax}
label loopstart
displace_atoms n2 move 0 0 -0.05 units box
run 1
next i
jump SELF loopstart
Here is my data file:
#datafile
2 atoms
2 atom types
0 50 xlo xhi
0 50 ylo yhi
0 50 zlo zhi
Masses
1 12.0107
2 14.0067
Atoms
1 1 0 25 25 25
2 2 0 25 25 37