24小时热门版块排行榜

返回列表

【悬赏金币】回答本帖问题，作者callen123将赠送您 10 个金币

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

callen123

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 238
散金: 245
帖子: 244
在线: 77.8小时
虫号: 1354695
注册: 2011-07-24
性别: GG
专业: 理论和计算化学

[求助] 求助LAMMPS混合势函数设置已有1人参与

我的体系是水溶液含ZnOTF2（Zn,C,H,O,N,S）分子的混合体系。

想用reaxff势函数描述ZnOTF2分子的CHONS元素，用文献报告的参数描述Zn2+，再用SPC描述H2O分子。但是运行报如下错误，感觉是pair_style错了：
-------------
LAMMPS (23 Jun 2022 - Update 4)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
Reading data file ...
  orthogonal box = (0 0 0) to (20 20 20)
  4 by 4 by 4 MPI processor grid
  reading atoms ...
  722 atoms
  read_data CPU = 0.074 seconds
ERROR: Illegal pair_style command (src/REAXFF/pair_reaxff.cpp:187)
Last command: pair_style hybrid/overlay reaxff lj/cut/coul/long 9.0
-------------

输入in文件主要部分如下：
# Initialization
units real
dimension 3
boundary p p p
atom_style charge

# Atom definition
read_data ZnOTF2_H2O.data

# Force field settings
pair_style hybrid/overlay reaxff lj/cut/coul/long 9.0

# Mass and atom types
mass 1 32.065       # S
mass 2 15.9994    # O
mass 3 12.0107    # C
mass 4 1.00794    # H
mass 5 65.409       # Zn
mass 6 1.00794    # H
mass 7 15.9994    # O
# Define other masses and atom types as needed
set type 1 charge 0
set type 2 charge 0
set type 3 charge 0
set type 4 charge 0
set type 5 charge 0
set type 6 charge 0.4238
set type 7 charge -0.8476

# Force field parameters for molecule
pair_coeff * * reaxff_JPCA S O C H
fix reax all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
# Define other pair coefficients as needed

# Force field parameters for Zn2+
pair_coeff 5 5 lj/cut/coul/long 0.046 1.568
pair_coeff 5 2 lj/cut/coul/long 0.046 2.367
pair_coeff 5 6 lj/cut/coul/long 0.046 0.0       # Oxygen-Zinc interactions
pair_coeff 5 7 lj/cut/coul/long 0.046 2.367    # Hydrogen-Zinc interactions

# SPC Water model
pair_coeff 7 7 lj/cut/coul/long 0.1553 3.166             #8=Ow，7=Hw
pair_coeff 7 6 lj/cut/coul/long 0.0 0.0
pair_coeff 6 6 lj/cut/coul/long 0.0 0.0
pair_coeff 6 1 lj/cut/coul/long 0.0 0.0
pair_coeff 6 2 lj/cut/coul/long 0.0 0.0
pair_coeff 6 3 lj/cut/coul/long 0.0 0.0
pair_coeff 6 4 lj/cut/coul/long 0.0 0.0
pair_coeff 7 1 lj/cut/coul/long 0.0 0.0
pair_coeff 7 2 lj/cut/coul/long 0.0 0.0
pair_coeff 7 3 lj/cut/coul/long 0.0 0.0
pair_coeff 7 4 lj/cut/coul/long 0.0 0.0

请大神指点，非常感谢！

回复此楼