Hello all,
I tried to output the values of pair potentials I have used in my simulation. I used 3 pair potentials: lj/cut, lj/cut/coul/long, and rebo. I used “compute pair” command for this purpose. The scalar value I get for lj/cut/coul/long pair potential is positive. Is this right?
Here are the thermo outputs:
PotEng Press Temp Temp_water pair_LJ pair_LJ_Coul pair_rebo
-168261.95 24105.803 162.29057 296.49234 -231.34277 38506.996 -161036.51
Regards,
Farshad
PS. Here is my input file:
read_restart restart.equil_298K.100411
neighbor 3.0 bin
neigh_modify delay 0 every 10 check yes
set potential function and parameters
Create Groups
group hy type 8 # H_water
group ox type 9 # O_water
set group ox charge -0.8476
set group hy charge 0.4238
pair_style hybrid/overlay rebo lj/cut 7.5 lj/cut/coul/long 8.5
pair_coeff * * rebo CH.airebo C H C H C C C NULL NULL
pair_coeff * * lj/cut 0.0 0.0
pair_coeff * * lj/cut/coul/long 0.0 0.0
pair_coeff 1 9 lj/cut 0.013 2.71
pair_coeff 2 9 lj/cut 0.0036 1.7753
pair_coeff 3 9 lj/cut 0.013 2.71
pair_coeff 4 9 lj/cut 0.0036 1.7753
pair_coeff 5 9 lj/cut 0.013 2.71
pair_coeff 6 9 lj/cut 0.013 2.71
pair_coeff 7 9 lj/cut 0.013 2.71
pair_coeff 9 9 lj/cut/coul/long 0.0067 3.166
bond_style harmonic
bond_coeff 1 7.669 1.0
angle_style harmonic
angle_coeff 1 1.829 109.47
kspace_style pppm 1.0e-5 #final npt relaxation
kspace_modify slab 3.0
compute pair_LJ all pair lj/cut
compute pair_LJcoul all pair lj/cut/coul/long
compute pair_rebo all pair rebo
group slab type 1 2 3 4 # slab
group water type 8 9 # water
compute temp_water water temp
thermo 1
thermo_style custom step pe press temp c_temp_water c_pair_LJ c_pair_LJcoul c_pair_rebo
thermo_modify norm no
timestep 0.001
fix freeze slab setforce 0.0 0.0 0.0
fix nvt_1 all nvt temp 300.0 300.0 0.1
fix_modify nvt_1 temp temp_water
fix shake_1 water shake 1e-5 20 0 b 1 a 1
dump dcd_1 all dcd 500 equil.dcd
run 30000
write_restart restart.equil.*