mindspore.ops.Dihedral14LJEnergy¶
-
class
mindspore.ops.
Dihedral14LJEnergy
(*args, **kwargs)[source]¶ Calculate the Lennard-Jones part of 1,4 dihedral energy correction for each necessary dihedral terms on the corresponding atoms.
\[dr = (x_a-x_b, y_a-y_b, z_a-z-b)\]\[E = k*(A/|dr|^{12} - B/|dr|^{6})\]- Parameters
nb14_numbers (int32) – the number of necessary dihedral 1,4 terms M.
atom_numbers (int32) – the number of atoms N.
- Inputs:
uint_crd_f (Tensor, uint32) - [N, 3], the unsigned int coordinate value of each atom.
LJ_type (Tensor, int32) - [N,], the Lennard-Jones type of each atom.
charge (Tensor, float32) - [N,], the charge of each atom.
boxlength_f (Tensor, float32) - [3,], the length of molecular simulation box in 3 dimensions.
a_14 (Tensor, int32) - [M,], the first atom index of each dihedral 1,4 term.
b_14 (Tensor, int32) - [M,], the second atom index of each dihedral 1,4 term.
lj_scale_factor (Tensor, float32) - [M,], the scale factor for the Lennard-Jones part of force correction of each dihedral 1,4 term.
LJ_type_A (Tensor, float32) - [Q,], the A parameter in Lennard-Jones scheme of each atom pair type. Q is the number of atom pair.
LJ_type_B (Tensor, float32) - [Q,], the B parameter in Lennard-Jones shceme of each atom pair type. Q is the number of atom pair.
- Outputs:
ene (Tensor, float32) - [M,], the Lennard-Jones potential energy correction for each necessary dihedral 1,4 term.
- Supported Platforms:
GPU