What's wrong with my data file or input file when using pcff in lammps?


I am using pcff to calculate the density in lammps. At first, I used data file named data.cresol, but the density I got was so small. However, when I accidentally increased all the epsilons by 10 times (data10.cresol), the obtained density was quite close to the experimental data (1.03 g/cm^3). How could it be? Or did I use the pair coefficients in a wrong way ? I attached all the files I used.

Thank you.


data.cresol (51.4 KB)

data 10.cresol (53.8 KB)

in.cresol (912 Bytes)

No one else is likely to debug this for you. You have to insure
that the values in your data file for atoms and force field params
are correct. If they are not, then you can’t expect good results.