Dear All user,
How can I use this formula for calculating torsional energy?
thank you
Dear All user,
How can I use this formula for calculating torsional energy?
look over the available dihedral styles in LAMMPS and see which one
matches. keep in mind, that some functions may require a little
transformation until you can see that they are equivalent.. if that
fails, you can check out dihedral style table and tabulate your
potential for all needed combinations of coefficients.
please note that before using tabulated potentials, it is strongly
recommended to make some tests and experiments with one of the
available functional forms to determine what is a good spacing for the
table entries and how to overall set things up so that the tabulated
and analytical versions produce the same potential function and
forces.
axel.
oh, and if you find only a partial match of the functional form,
please note that LAMMPS allows you to define the same dihedral
multiple times and the resulting energies and forces will simply be
summed.