I am simulating a molecular crystal by using reaxff to determine it’s structural phase transtition from 143K to 300K. However after I am well equilibrate by using nvt and nve, when I start with npt, the volume and lattice length has high fluctuation. Which part has the problem? Is hbcut and precision will affect the data?
in.p (545 Bytes)
data1.paa (919 Bytes)