dihedral_style class2 command
Accelerator Variants: class2/omp, class2/kk
Syntax
dihedral_style class2
Examples
dihedral_style class2
dihedral_coeff 1 100 75 100 70 80 60
dihedral_coeff * mbt 3.5945 0.1704 -0.5490 1.5228
dihedral_coeff * ebt 0.3417 0.3264 -0.9036 0.1368 0.0 -0.8080 1.0119 1.1010
dihedral_coeff 2 at 0.0 -0.1850 -0.7963 -2.0220 0.0 -0.3991 110.2453 105.1270
dihedral_coeff * aat -13.5271 110.2453 105.1270
dihedral_coeff * bb13 0.0 1.0119 1.1010
Description
The class2 dihedral style uses the potential
where
See (Sun) for a description of the COMPASS class2 force field.
Coefficients for the
These are the 6 coefficients for the
(energy) (degrees) (energy) (degrees) (energy) (degrees)
For the
mbt
(energy/distance) (energy/distance) (energy/distance) (distance)
For the
ebt
(energy/distance) (energy/distance) (energy/distance) (energy/distance) (energy/distance) (energy/distance) (distance) (distance)
For the
at
(energy) (energy) (energy) (energy) (energy) (energy) (degrees) (degrees)
For the
aat
(energy) (degrees) (degrees)
For the
bb13
(energy/distance^2) (distance) (distance)
Styles with a gpu, intel, kk, omp, or opt suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available hardware, as discussed on the Accelerator packages page. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues.
These accelerated styles are part of the GPU, INTEL, KOKKOS, OPENMP, and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the Build package page for more info.
You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the -suffix command-line switch when you invoke LAMMPS, or you can use the suffix command in your input script.
See the Accelerator packages page for more instructions on how to use the accelerated styles effectively.
Restrictions
This dihedral style can only be used if LAMMPS was built with the CLASS2 package. See the Build package doc page for more info.
Default
none
(Sun) Sun, J Phys Chem B 102, 7338-7364 (1998).