WebOct 2, 2013 · 只有body和hybrid需要设置args（具体参考原文档） 使用举例 atom_style atomic atom_style bond atom_style full atom_style body nparticle 2 10 atom_style hybrid charge bond atom_style hybrid charge body nparticle 2 5 使用介绍. 定义模拟过程中原子的类型，它会决定原子包括哪些属性。 WebDescription The harmonic/shift bond style is a shifted harmonic bond that uses the potential E = U min ( r 0 − r c) 2 [ ( r − r 0) 2 − ( r c − r 0) 2] where r 0 is the equilibrium bond distance, and r c the critical distance. The potential is − U min at r 0 and zero at r c. The spring constant is k = U min / [ 2 ( r 0 − r c) 2].
pair_style bop command — LAMMPS documentation
WebSep 3, 2013 · WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions. I used the following setting for potential: pair_style hybrid lj/cut/coul/long 10.0 rebo. pair_coeff * * rebo CH.airebo C H C H NULL NULL. pair_coeff * * lj/cut/coul/long 0.0067 3.166 # O-O. bond_style harmonic bond_coeff 1 2.1 1.5 … WebNov 1, 2024 · # Create a simulation box units real dimension 3 atom_style full bond_style hybrid morse harmonic angle_style harmonic dihedral_style charmm improper_style umbrella special_bonds dreiding … foam cleaner for sofa
bond_style command — LIGGGHTS v3.X documentation
WebThe bop pair style computes Bond-Order Potentials (BOP) based on quantum mechanical theory incorporating both σ and π bonding. By analytically deriving the BOP from quantum mechanical theory its transferability to different phases can approach that of quantum mechanical methods. WebDescription¶. The hybrid, hybrid/overlay, and hybrid/scaled styles enable the use of multiple pair styles in one simulation. With the hybrid style, exactly one pair style is assigned to each pair of atom types. With the hybrid/overlay and hybrid/scaled styles, one or more pair styles can be assigned to each pair of atom types. The assignment of pair … WebMost bond styles do not define any additional quantities, so N = 0. An example of ones that do are the BPM bond styles which store the reference state between two particles. See individual bond styles for details. When using bN with bond style hybrid, the output will be the Nth quantity from the sub-style that computes the bonded interaction ... foam cleaner for mattress