PAMD/lammps_input_template at public_version · christiansenh/PAMD · GitHub

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units		real

atom_style	full
pair_style	lj/cut/coul/long 12.0
bond_style      harmonic
angle_style     harmonic
dihedral_style  hybrid harmonic nharmonic zero
improper_style  hybrid cvff zero
kspace_style	pppm 0.0001


neighbor	3.0 bin
neigh_modify    delay 0 every 1 check yes


pair_modify shift yes mix geometric
special_bonds lj/coul 0.0 0.0 0.5


timestep	{:f}

read_data	data.p3ht


minimize 1.0e-4 1.0e-6 1000000 10000000


fix		2 all nve
fix		3 all rattle 0.0001 20 10000 b 4 8