angle_style sdk command
angle_style sdk angle_style sdk/omp
angle_style sdk angle_coeff 1 300.0 107.0
The sdk angle style is a combination of the harmonic angle potential,
where theta0 is the equilibrium value of the angle and K a prefactor, with the repulsive part of the non-bonded lj/sdk pair style between the atoms 1 and 3. This angle potential is intended for coarse grained MD simulations with the CMM parametrization using the pair_style lj/sdk. Relative to the pair_style lj/sdk, however, the energy is shifted by epsilon, to avoid sudden jumps. Note that the usual 1/2 factor is included in K.
The following coefficients must be defined for each angle type via the angle_coeff command as in the example above:
- K (energy/radian^2)
- theta0 (degrees)
Theta0 is specified in degrees, but LAMMPS converts it to radians internally; hence the units of K are in energy/radian^2. The also required lj/sdk parameters will be extracted automatically from the pair_style.
This angle style can only be used if LAMMPS was built with the USER-CGSDK package. See the Build package doc page for more info.