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# Minimal input deck to reproduce the error.
#
# moltemplate.sh -atomstyle "hybrid molecular ellipsoid" -molc system.lt
# Force field.
import xxx.lt
# Create the molecules.
mol0 = new XXX[1]
# Simulation box.
write_once("Data Boundary") {
-20 20 xlo xhi
-20 20 ylo yhi
-20 20 zlo zhi
}
write("In Init"){
variable run string test_01
variable temp equal 300.
echo log
log \$\{run\}.log
units real
boundary p p p
atom_style hybrid molecular ellipsoid
# Neighbour list.
neighbor 5.0 bin
neigh_modify check yes
}
write_once("In Run"){
# Physical observables.
compute q all property/atom quatw quati quatj quatk
compute shape all property/atom shapex shapey shapez
compute temp_trasl all temp
compute temp_rot all temp/asphere dof rotate
compute temp_rototrasl all temp/asphere dof all
compute press_trasl all pressure temp_trasl
# Output.
thermo 1000
thermo_style custom step etotal evdwl ecoul elong ebond ke pe temp press vol density cpu
thermo_modify temp temp_rototrasl press press_trasl flush yes
#dump 1 all custom 1000 \$\{run\}.dump &
#id type xu yu zu c_q[1] c_q[2] c_q[3] c_q[4] &
#c_shape[1] c_shape[2] c_shape[3] vx vy vz &
#angmomx angmomy angmomz mol
# 1 ns relaxation, NVT ensemble.
timestep 20.
fix 2 all nve/asphere
fix 3 all langevin \$\{temp\} \$\{temp\} 1000. 35785 angmom 0.9
fix_modify 3 temp temp_rototrasl
run 50000
}
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