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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12786 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-11-24 19:52:27 +00:00
parent 6641435368
commit 6f94c97e48
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units lj
atom_style full
boundary p p p
special_bonds lj/coul 1 1 1
newton on on
# save an extra atom type for bond particles
read_data data.chain
neighbor 2.0 bin
neigh_modify every 10 check yes
bond_style harmonic
bond_coeff * 225.0 0.85
comm_modify vel yes
# must use pair hybrid, since srp bond particles
# do not interact with other atoms types
pair_style hybrid dpd 1.0 1.0 373692 srp 0.8 1 mid
pair_coeff 1 1 dpd 60.0 4.5 1.0
pair_coeff 1 2 none
pair_coeff 2 2 srp 100.0
# auto normalization of thermo quantites is turned off by pair srp
# just divide by natoms
variable natoms equal count(all)
variable nPotEng equal c_thermo_pe/v_natoms
thermo 50
thermo_style custom step temp pe v_nPotEng press atoms v_natoms lx ly lz
fix 1 all nve
timestep 0.01
run 1000