[lammps-users] hormonic bond_style and angle_style

LAMMPS LAMMPS Mailing List Mirror
1

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

Saly

2

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.

Steve