I used MAPS to build structure of a glycerol, then mininized the structure.
After that I took the restart file and run NVT at 300K. All steps are
simple. However, I got lots of “nan” in the output when running NVT and
could not explain why.
It’s good be great if you could help me to solve the problem.
Ly Le, Univ of Utah
in.test (1.3 KB)
data.glycerol (4.89 KB)
log.lammps (9.66 KB)
restart_glycerol.minimized (5.48 KB)