Dear Axel Kohlmeyer
I would like to calculate dihedral angle of polyethylene using compute dihedral/local command of LAMMPS. This dihedral property is not working during reax/c pair style. I need to use dihedral to estimate bond order parameters of polyethylene. Is there any other method to calculate the dihedral of polyethylene. Please advise. Sample input script is as given below…
units real
atom_style charge
read_data LAMMPS_polyethylene.data
mass 1 12
mass 2 1
pair_style reax/c lmp_control
pair_coeff * * ffield.ci-reax.CH C H
neighbor 2 bin
neigh_modify every 10 delay 0 check no
group carbon type 1
group hydrogen type 2
Dear Axel Kohlmeyer
I would like to calculate dihedral angle of polyethylene using compute dihedral/local command of LAMMPS. This dihedral property is not working during reax/c pair style. I need to use dihedral to estimate bond order parameters of polyethylene. Is there any other method to calculate the dihedral of polyethylene. Please advise. Sample input script is as given below…
you cannot use compute dihedral/local since there is no explicit bond topology in ReaxFF. that is determined dynamically during the simulation (which is what makes it “reactive” as it can change).
this kind of analysis can be done in post-processing, where you then could assign a bond topology including dihedrals and process the trajectory either in post-processing tools (like VMD) or using the rerun command in LAMMPS.
axel.