hi dr. steve
when I run my simulation I face with a strange amount of coulomb energy that is positive but it should be negative .
my input file and log file is
thanks a lot
ramin
units real
atom_style full
#atom_modify map array sort 1000 2.0
pair_style lj/cut/coul/cut 10.0
#kspace_style pppm 1.0e-4
bond_style class2
angle_style class2
dihedral_style class2
#communicate single cutoff 10 vel yes
read_data cvff.lammps05
#group water type 5 6
neighbor 2.0 bin
neigh_modify every 1 delay 1 check yes
thermo_style multi
thermo 10
fix 1 all nvt temp 435 435 6
compute mymsd all msd com yes
variable msdx equal “c_mymsd[1]”
variable msdy equal “c_mymsd[2]”
variable msdz equal “c_mymsd[3]”
variable msdtot equal “c_mymsd[4]”
variable timestep equal “step”
fix mymsd all ave/time 1 1 1000 c_mymsd[4] file msddumpfile
fix 2 all print 10 “{timestep} {msdx} {msdy} {msdz} ${msdtot}” screen no file in.melt-msd.cuda.msd title “#Mean Square Displacement\n #x y z total”
dump 1 all custom 1 vmdoutput.lammpstrj id x y z vx vy vz
timestep 0.5
run 100000
TotEng = 32668.1873 KinEng = 0.0000 Temp = 0.0000
PotEng = 32668.1873 E_bond = 784.0293 E_angle = 3440.0721
E_dihed = -9784.8146 E_impro = 0.0000 E_vdwl = 65.4522
E_coul = 38163.4484 E_long = 0.0000 Press = 103858.3969
---------------- Step 10 ----- CPU = 0.0997 (sec) ----------------
TotEng = 32559.0934 KinEng = 785.2030 Temp = 333.0206
PotEng = 31773.8904 E_bond = 332.6222 E_angle = 3449.3527
E_dihed = -9800.0984 E_impro = 0.0000 E_vdwl = 66.0216
E_coul = 37725.9923 E_long = 0.0000 Press = 93578.1117
---------------- Step 20 ----- CPU = 0.2051 (sec) ----------------