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
boundary p p p
pair_style lj/cut/coul/long 10.0 8.0
kspace_style pppm 0.0001
neighbor 2.0 bin
neigh_modify delay 5 check yes
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