Hi,all
I am trying to do a structure optimization of crystal polyethylene.I used force field CFF93 described in this paper,J. Am. Chem. Soc. 1994,116, 2515-2525. The input file is shown below:
units real
dimension 3
boundary p p p
atom_style full
neigh_modify delay 0 every 1 check yes
pair_style lj/class2/coul/long 10.0
pair_modify mix sixthpower shift yes
bond_style class2
angle_style class2
dihedral_style class2
improper_style class2
read_data data.pe
dielectric 1.0
kspace_style ewald 1.0e-4
fix 1 all box/relax xyz 0.0
thermo 10
thermo_style custom step temp lx ly lz vol
dump 1 all xyz 10 dump.pe
minimize 1.0e-8 1.0e-6 100000 100000
But the result does not right,it seems that the minimizer give up and stop before finding a minimum to the specified energy or force tolerance.
Is there anything wrong with my input script?
Thank you!