Hello LAMMPS users,
I am investigating the use of Hooke potential with fix rigid small as
per the example provided below. Could you please help/point me to some
documentation or information to do so?
units lj
dimension 3
boundary p p p
atom_style full
read_data initpos.dat
group big type 1
group wall type 2
mass 1 1.0
mass 2 20.0
velocity big set 0.0 0.0 -0.03 units box
pair_style lj/cut 1.25
pair_coeff 1 1 1.0 0.8 0.9
pair_coeff 1 2 1.0 2.0 2.24
pair_coeff 2 2 0.0 1.0
neigh_modify exclude molecule/intra big
neighbor 0.2 bin
neigh_modify delay 0
fix blocca big rigid/small molecule
compute tke big ke/rigid blocca
compute rke big erotate/rigid blocca
compute tke2 wall ke
timestep 0.05
dump 1 all xyz 5000 gra.xyz
thermo 100
thermo_style custom step c_tke c_rke c_tke2 lx ly
run 20000
Regards,
Luis
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