Dear Lammps List,
I am simulating a system in which I keep part of the atoms rattling around their original positions with spring/self to make a nanopore.
The pore is filled with liquid.
I can’t get energy conservation for this system in NVE simulation even with a very short time step (0.1fs). The same system without
spring/self displays excellent energy conservation for this time step and much higher (up to 5-10 fs is ok).
The spring/self constant i use is quite low, 5 kcal/A2mol, so I am quite surprised the energy is not conserved and wonder if there may
be anything in the implementation of spring/self that prevents energy conservation.
I am attaching the input and auxiliary files. I would appreciate any help or advice on how to fix this.
in.nve-springwall (1.92 KB)
mW.sw (1.24 KB)
restart-nve-300.500000 (337 KB)