in文件——蒙脱石和水盒子合并

# ------------------------ INITIALIZATION ----------------------------
echo screen
dimension 3
boundary p p p
atom_style full
units real

# ------------------------ 变量定义 ----------------------------
variable filename1 index merge
variable T0 equal 300 #初始温度设定为298.0K（常温）
variable T1 equal 300 #终止温度设定为298.0K（常温）
variable n equal count(all) #计算所有原子的个数
variable p equal etotal/$n

# ----------------------- 势函数的设定 ----------------------------
#pair_style hybrid lj/cut/coul/long 10.5 8.0 # lj/cut/tip4p/long 13 12 3 1 0.1546 10.5 8.0 #otype htype btype atype qdist cutoff (cutoff2) 注意。必须要让O在前边，编号比H小。data文件的问题

# ----------------------- ATOM DEFINITION ----------------------------
pair_style lj/cut/coul/long 10.5 8.0
pair_modify mix arithmetic #forcefield see in data file,系数组合方式
bond_style harmonic
angle_style harmonic #有水分子

#read_data 852mmt-water.data #读入文件
#read_data dry-mmt.data extra/atom/types 2 extra/bond/types 1 extra/angle/types 1
#read_data waterbox.data add append offset 11 2 1 0 0
#read_data dry-mmt.data extra/atom/types 2 extra/bond/types 1 # extra/angle/types 1
#read_data waterbox.data add append offset 13 3 1 0 0

read_data waterbox.data extra/atom/types 11 extra/bond/types 2    # extra/angle/types 1     这个成功了，先读入水盒子，再读入mmt模型
read_data 854mmt-model.data add append offset 2 1 1 0 0

kspace_style ewald 1.0e-6

set type 1 charge -1.1128 #TIP4P/2005 的水模型，data文件中也要相应修改 pair、bond、angle系数
set type 2 charge 0.5564
set type 3 charge 1.5750
set type 4 charge 1.9993871 #由2.1改为1.9993871，为了实现电荷平衡
set type 5 charge -1.05
set type 6 charge -0.95
set type 7 charge 1.0
set type 8 charge 0.425
set type 9 charge 1.36
set type 10 charge -1.1808
set type 11 charge -1.0808
set type 12 charge -1.1688
set type 13 charge 1.5750

neighbor 0.5 bin
neigh_modify every 1 delay 0 check yes
# ----------------------- 移动原子 ----------------------------
group mmt type 3 4 5 6 7 8 9 10 11 12 13
group wat type 1 2

displace_atoms wat move 0.2 2 20 units box #上移20A

# -----------------------minimize + NVE Equilibration ----------------------------
reset_timestep 0 #控制thermo命令输出的步数重置为0
timestep 1
thermo_style custom step temp vol lx ly lz press pxx pyy pzz pe ke etotal evdwl ecoul epair ebond eangle

write_restart ${filename1}.restart
write_data ${filename1}.data