units real
atom_style full
boundary p p p

pair_style lj/cut/coul/cut 13.3 13.3
pair_modify shift yes mix arithmetic
dielectric 1.0

read_data data.step2a

# force field parameters
pair_coeff   1 1  0.50823200 4.00483     # Al EPS(kcal/mol), sigma(A)
pair_coeff   2 2  0.09571200 3.47300     # C  EPS(kcal/mol), sigma(A)
pair_coeff   3 3  0.22845280 3.51346     # Cl  EPS(kcal/mol), sigma(A)
pair_coeff   4 4  0.01529800 2.84600     # H  EPS(kcal/mol), sigma(A)
pair_coeff   5 5  0.00003214 3.05549     # He (Random)  EPS(kcal/mol), sigma(A)
pair_coeff   6 6  0.09631600 3.03300     # O  EPS(kcal/mol), sigma(A)
pair_coeff   7 7  0.29600000 3.73000     # CH4  S  EPS(kcal/mol), sigma(A)
pair_coeff   8 8  0.00000214 3.05549     # Xe  EPS(kcal/mol), sigma(A)

group freeze type 1 2 3 4 5 6 8 #
group unfrozen subtract all freeze

velocity unfrozen create 100.0 53244 dist gaussian mom no rot no
fix 1 unfrozen nve
run 100

minimize 1.0e-4 1.0e-6 100 1000

write_restart step-min.restart

timestep 0.25
thermo 400
thermo_style multi

velocity unfrozen scale 300.0

neighbor 1.5 bin
neigh_modify every 1 delay 20 check yes

fix 2 unfrozen langevin 298.0 298.0 100.0 6243
dump 1 all custom 400 methane.lammpstrj id type element mass  x y z


run 10000

write_restart step1.restart