units real atom_style bond boundary f p p region box block -5.000000000000001 5.000000000000001 -5 5 -5 5 create_box 1 box bond/types 1 extra/bond/per/atom 1 extra/special/per/atom 1 pair_style zero 5.0 pair_coeff * * mass * 1.0 bond_style zero bond_coeff * 1.0 create_atoms 1 single -4.0 0.0 0.0 create_atoms 1 single 4.0 0.0 0.0 create_atoms 1 single -5.0 0.0 0.0 create_atoms 1 single 5.0 0.0 0.0 create_bonds single/bond 1 3 1 create_bonds single/bond 1 4 2 group move id 1:2 write_restart walltest.restart variable name string wall-harmonic include wall.inc fix 1 move wall/harmonic xlo -5.0 100 0.0 4.0 xhi 5.0 100 1.0 4.0 fix_modify 1 energy yes run 5 post no variable name string lepton-harmonic include wall.inc fix 1 move wall/lepton xlo -5.0 "k*(r-rc)^2;k=100.0" 4.0 xhi 5.0 "k*(r-rc)^2;k=100.0" 4.0 fix_modify 1 energy yes run 5 post no variable name string bond-harmonic include wall.inc bond_style harmonic bond_coeff 1 100 4.0 run 5 post no variable name string pair-harmonic include wall.inc pair_style harmonic/cut pair_coeff 1 1 100 4.0 run 5 post no variable eps index 0.02 variable sig index 2.0 variable name string wall-lj126 include wall.inc fix 1 move wall/lj126 xlo -5.0 ${eps} ${sig} 4.0 xhi 5.0 ${eps} ${sig} 4.0 fix_modify 1 energy yes run 5 post no variable name string lepton-lj126 include wall.inc fix 1 move wall/lepton xlo -5.0 "4.0*epsilon*((sigma/r)^12 - (sigma/r)^6);epsilon=v_eps;sigma=v_sig" 4.0 & xhi 5.0 "4.0*epsilon*((sigma/r)^12 - (sigma/r)^6);epsilon=v_eps;sigma=v_sig" 4.0 fix_modify 1 energy yes run 5 post no variable name string pair-lj126 include wall.inc pair_style lj/cut 4.0 pair_coeff 1 1 ${eps} ${sig} pair_modify shift yes run 5 post no variable d0 index 20.0 variable al index 2.0 variable r0 index 1.2 variable name string wall-morse include wall.inc fix 1 move wall/morse xlo -5.0 ${d0} ${al} ${r0} 4.0 xhi 5.0 ${d0} ${al} ${r0} 4.0 fix_modify 1 energy yes run 5 post no variable name string lepton-morse include wall.inc fix 1 move wall/lepton xlo -5.0 "d0*(-1.0 + (1.0 - ralpha) * (1.0 - ralpha));ralpha=exp(-alpha*(r-r0));d0=v_d0;alpha=v_al;r0=v_r0" 4.0 & xhi 5.0 "d0*(-1.0 + (1.0 - ralpha) * (1.0 - ralpha));ralpha=exp(-alpha*(r-r0));d0=v_d0;alpha=v_al;r0=v_r0" 4.0 fix_modify 1 energy yes run 5 post no variable name string bond-morse include wall.inc bond_style morse bond_coeff 1 ${d0} ${al} ${r0} run 5 post no variable name string pair-morse include wall.inc pair_style morse 4.0 pair_coeff 1 1 ${d0} ${al} ${r0} pair_modify shift yes run 5 post no shell rm -f walltest.restart