#FILES
#variable input_file string step_ctab_1_${file_number}.data
variable dump_freq string "1"
variable thermo_freq string "1"
variable restart_freq string "10000"


#Intialization
units          real
dimension      3
boundary       p p p
atom_style     full
kspace_style   pppm 1.0e-4
neighbor       2.0 bin
neigh_modify   delay 0 every 1 check yes


#Atoms defination

angle_style harmonic
bond_style harmonic
pair_style lj/cut/coul/long 10 10
improper_style none
dihedral_style fourier
special_bonds amber


#Files commands

read_data test.data


#Micellaneous

#Run settings
group upper id 1:500
group lower id 501:1000

thermo_style   custom step etotal evdwl ecoul  temp
thermo         ${thermo_freq}

#Run settings

timestep 1.0

minimize 1.0e-4 1.0e-6 100 1000

fix NPT1 all npt temp 300 300 100 iso 1.0 1.0 100 dilate all

reset_timestep 0

compute 7 upper group/group lower pair no kspace yes
variable force_e_1 equal c_7[3]

fix  test1 all print 100 "${force_e_1}" file test_group.txt

run 1000