Dear all,
Warm regards. I am very much new to Lammps.
I am trying to get familarized with the usage of the package.
Right now, i am trying to minimize the silicalite structure.
Though the program runs, I get the total energy in a positive (since coulomb is also very positive).
I dont know where i am going wrong. Could you please help me in this regard.
The input script is as follows
units real
atom_style full
boundary p p p
dimension 3
pair_style lj/cut/coul/long 10.0 8.0
angle_style harmonic
bond_style harmonic
dihedral_style harmonic
kspace_style pppm 0.0001
read_data MFI.lammps05
neighbor 2.0 bin
neigh_modify delay 5 check yes
timestep 1.0
min_style cg
run_style verlet
thermo_style multi
thermo 100
dump 1 all xyz 1000 MFI.xyz
fix 1 all nvt 310.0 310.0 10.0
minimize 0.0 1.0e-4 1000 100
run 10000
Regards
Narasimhan L