I need help on how to set Tdamping in MD simulation. In Lammps documentation it is mentioned that the typical value is 100 for nvt, but when I put this value to my system which contain 46750 atoms at 500 K it give me error like bond atom is missing but when I use smaller system with 300 K is going works well.

What is the reason for such a behaviour ?

  • 1
    $\begingroup$ The error "bond atom is missing" is typically associated with atoms moving too rapidly and exiting the simulation box. There can be various reasons for this occurrence. Without additional details (LAMMPS script, conditions, structure etc.) it's impossible to provide a definitive solution to your problem. Also, regarding the choice of tdamp, the LAMMPS manual advises:"A good choice for many models is a Tdamp of around $100$ timesteps.". This implies that tdamp should be set to $100 \times dt$ (the length of the timestep), not simply equal to $100$, unless of course $dt$ is $1.0$. $\endgroup$ Jul 9, 2023 at 12:30


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