Dear lammps users
I am having some trouble with the units conversion. I understand that the parameters for the TIP4P water potential are given in real units. However, I have to convert the units to metal, since I will also use the AIREBO potential.
In doing so, I realize that the results are different. Am I missing something? Attached are both input files for real/metal units.
Thanks.
Huck Beng
data.metal_units (66.7 KB)
in.metal_units (873 Bytes)
data.real_units (66.7 KB)
in.real_units (970 Bytes)
2008/6/23 Chew Huck Beng <hbchew@…786…>:
Dear lammps users
I am having some trouble with the units conversion. I understand that the parameters for the TIP4P water potential are given in real units. However, I have to convert the units to metal, since I will also use the AIREBO potential.
In doing so, I realize that the results are different. Am I missing something? Attached are both input files for real/metal units.
You may be using the wrong conversion factor (it should be 1 kcal/mol = 0.04337 eV); I get a value of 0.007253 eV for epsilon instead of 0.006998 eV.
–AEI
Your timestep in both input files is 1.0. That's 1 fmsec
in real units, but 1 psec in metal units.
Steve