[lammps-users] (no subject)


I’m a phD student in the university of Strasbourg, France.

First of all, thank you very much for LAMMPS. I’m really enjoying using it.

I have a several question concerning ‘angle style - harmonic’:

  1. Why after calculating the sin (s) you write s=1/s.

  2. I don’t understand the calculation of the forces. Does the matrice ‘a’ represent the dynamical matrice?

how did you calculate it?

  1. I want to use this harmonic potential but to make a difference between positive and negative angles.

In order to calculate the energy, I thought I can calculate sin(theta) with the vectorial product, and then take

theta=acos© for positive values of sin(theta) and theta=-acos(theta) for negative values. But, I don’t know

what to do withe the the functions that calculates the forces? do I need to change them also?

thank you ,