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 box
lattice 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