推薦一個網(wǎng)站，上面有LAMMPS模擬聚合物結(jié)構(gòu),非晶態(tài)聚合物變形行為的模擬,納米線變形模擬,單軸張力模擬,晶格參數(shù)計算的lammps腳本，如下面是晶格參數(shù)計算的lammps腳本，具體網(wǎng)址是：

LAMMPS Inputs Archives - LAMMPS Tube?lammpstube.com# Find minimum energy fcc configuration # Mark Tschopp, 2010# ---------- Initialize Simulation --------------------- clear units metal dimension 3 boundary p p p atom_style atomic atom_modify map array# ---------- Create Atoms --------------------- lattice fcc 4 region box block 0 1 0 1 0 1 units lattice create_box 1 boxlattice fcc 4 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 create_atoms 1 box replicate 1 1 1# ---------- Define Interatomic Potential --------------------- pair_style eam/alloy pair_coeff * * Al99.eam.alloy Al neighbor 2.0 bin neigh_modify delay 10 check yes # ---------- Define Settings --------------------- compute eng all pe/atom compute eatoms all reduce sum c_eng # ---------- Run Minimization --------------------- reset_timestep 0 fix 1 all box/relax iso 0.0 vmax 0.001 thermo 10 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms min_style cg minimize 1e-25 1e-25 5000 10000 variable natoms equal "count(all)" variable teng equal "c_eatoms" variable length equal "lx" variable ecoh equal "v_teng/v_natoms"print "Total energy (eV) = ${teng};" print "Number of atoms = ${natoms};" print "Lattice constant (Angstoms) = ${length};" print "Cohesive energy (eV) = ${ecoh};"print "All done!

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