推荐一个网站，上面有LAMMPS模拟聚合物结构,非晶态聚合物变形行为的模拟,纳米线变形模拟,单轴张力模拟,晶格参数计算的lammps脚本，如下面是晶格参数计算的lammps脚本，具体网址是：
LAMMPS Inputs Archives - LAMMPS Tubelammpstube.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!转载须注明出处。
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