lammps做周期性体系电场模拟参数设置（求助gfile）

Wolf123

我在周期性体系中加电场时使用了fix ID group-ID qeq/rel/reaxff Nevery cutlo cuthi tolerance params gfile args，具体设置为
pair_style      reaxff lmp_control
pair_coeff      * * ffield.reax.GR-RDX-2021 Cg H C C C

fix    1 all qeq/rel/reaxff 1 0.0 10.0 1.0e-6 reaxff exp.qeqr
fix    2 all reaxff/species 1 20 1000 species.txt element Cg H C C C


Lammps官网给出的gfile来自THEORY AND APPLICATIONS OF FLUCTUATING–CHARGE MODELS，因此我将exp.qeqr设置如下
# An example gfile. Exponents are taken from Table 2.2 of Chen, J. (2009).
# Theory and applications of fluctuating-charge models.
# The units of the exponents are 1 / (Bohr radius)^2 .
1  0.2069 # Cg
2  0.5434 # H
3  0.2069 # C
4  0.2069 # C
5  0.2069 # C


我目前直接将其中的参数用到了计算中，这样设置是否合理呢？

Wolf123

fix ID group-ID qtpie/reaxff Nevery cutlo cuthi tolerance params gfile args也可以用于外加电场的模拟，有效电负性的计算方法存在差异。Lammps官网给出的 gfile 示例如下
# An example gfile. Exponents are taken from Table 2.2 of Chen, J. (2009).
# Theory and applications of fluctuating-charge models.
# The units of the exponents are 1 / (Bohr radius)^2 .
1  0.2240  # O
2  0.5434  # H