[lammps-users] Simulation of H2 with two sites LJ model in lammps

Dear Scientists,

I am trying to simulate the behaviour of H2 in a brine. The H2 was modelled with a two-site LJ model in the literature. However, no force parameter was introduced for the bond between two hydrogens in the H2 molecular.
In this case, without bond force parameters, how to set the simulation to remain the topology of the H2 during the simulations?


Dear Yongqiang

from a technical standpoint you can use shake or rattle to constrain the bond length of hydrogen.
from a scientific one you should dive deeper on the employed force field and understand if it is a rigid model proposed or you missed some critical information


Στις Τετ, 22 Σεπ 2021 στις 10:36 π.μ., ο/η Michael Chen <[email protected]> έγραψε: