Hello all. I met the error “Bond atoms missing …” when I ran the procedures under npt ensemble. It’s strange that when I set the step of run to be 100000, I successfully got the final.data. However, when I set the step of run to be 500000, the error occured. I hope someone can help me. Thanks a lot.
My input files are attatched below.
system.data (119.7 KB)
system.in (1.2 KB)
Probably it is having that issue after particular steps , did you find the solution for this cause I am also facing similar problem
It’s a similar issue to lost atoms: a bad choice of force field, integration parameters, or both. Search the forum for past advice but don’t expect a solution that works out of the box.