[lammps-users] hormonic bond_style and angle_style

Dear Friends

for hormonic bond_style and angle_style, in the Manual we can see that

“Note that the usual 1/2 factor is included in K.”

It meanes that for example for TIP3P model in the Manual:

K of OH bond = 450

r0 of OH bond = 0.9572

K of HOH angle = 55

theta of HOH angle = 104.52

we should set the K value for OH bond equal to 225.5 and for HOH angle equal to 27.5. Is this correct or not?

Thanks alot


Not correct. The listed values in the LAMMPS manual
are what you should use in the LAMMPS bond/angle styles.
They may be different from the values listed for other
codes and in papers which include the 1/2 in their definition
of the potential.