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输入文件如下:
units metal
dimension 3
boundary p p p
atom_style full
bond_style harmonic
angle_style harmonic
pair_style coul/long 9.0
kspace_style ewald 0.3945
LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Thu May 07 13:39:17 +0800 2020
2 atoms
0 bonds
0 angles
0 dihedrals
0 impropers
2 atom types
0 bond types
0 angle types
0 dihedral types
0 improper types
-10.112500 39.887500 xlo xhi
-10.039000 39.961000 ylo yhi
-9.898501 40.101499 zlo zhi
Masses
1 35.450001 # CLA
2 22.989799 # SOD
Atoms # full
1 1 2 1.000000 13.550000 21.521999 9.565000 # SOD SOD
2 2 1 -1.000000 9.978000 7.875000 24.948000 # CLA CLA
pair_coeff * *
thermo 50
min_style sd
minimize 1.0e-4 1.0e-6 100000 400000
thermo_style custom step time pe ke etotal enthalpy evdwl ecoul epair emol density temp
thermo 1000
timestep 0.001
fix 1 all nvt temp 300 300 100
neighbor 2.0 bin
dump 1 all xtc 1000 waterbox.xtc
dump 2 all dcd 1000 waterbox.dcd
compute 1 all temp
run_style verlet
run 200000
unfix 3
write_dump all xyz waterbox.xyz
write_restart md.rest
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