Hi,
yesterday I posted these input files. the problem was atoms were blown out of simulation box and stuck there. I added special bonds but didn’t help. cut off is also large enough that two lj interacting atoms can see each other. the point is this works with very small time step (0.000005) and not ridiculously large lj epsilon. to the best of my knowledge that doesn’t matter how large is lj epsilon.
this might be very stupid mistake, I very much appreciate if any one gives this any thought and let me know about your experience.
Best,
Hamed.
in_strain.dat (1.02 KB)
data_long.dat (644 KB)