mindspore.ops.Dihedral14LJForce

class mindspore.ops.Dihedral14LJForce(nb14_numbers, atom_numbers)[source]

Calculate the Lennard-Jones part of 1,4 dihedral force correction for each necessary dihedral terms on the corresponding atoms.

Assume the number of necessary dihedral 1,4 terms is m, the number of atoms is n, and the number of Lennard-Jones types for all atoms is P, which means there will be q = P*(P+1)/2 types of possible Lennard-Jones interactions for all kinds of atom pairs.

Because there is a large amount of inputs and each of them are related, there is no way to construct Examples using random methods. For details, refer the webpage SPONGE in MindSpore.

\[dr = (x_a-x_b, y_a-y_b, z_a-z_b)\]
\[F = k*(-12*A/|dr|^{14} + 6*B/|dr|^{8})*dr\]
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) - The unsigned int coordinate value of each atom. The data type is uint32 and the shape is \((n, 3)\).

  • LJ_type (Tensor) - The Lennard-Jones type of each atom. The data type is int32 and the shape is \((n,)\).

  • charge (Tensor) - The charge of each atom. The data type is float32 and the shape is \((n,)\).

  • boxlength_f (Tensor) - The length of molecular simulation box in 3 dimensions. The data type is float32 and the shape is \((3,)\).

  • a_14 (Tensor) - The first atom index of each dihedral 1,4 term. The data type is int32 and the shape is \((m,)\).

  • b_14 (Tensor) - The second atom index of each dihedral 1,4 term. The data type is int32 and the shape is \((m,)\).

  • lj_scale_factor (Tensor) - The scale factor for the Lennard-Jones part of force correction of each dihedral 1,4 term. The data type is float32 and the shape is \((m,)\).

  • LJ_type_A (Tensor) - The A parameter in Lennard-Jones scheme of each atom pair type. q is the number of atom pair. The data type is float32 and the shape is \((q,)\).

  • LJ_type_B (Tensor) - The B parameter in Lennard-Jones shceme of each atom pair type. q is the number of atom pair. The data type is float32 and the shape is \((q,)\).

Outputs:

  • frc_f (Tensor) - The force felt by each atom. The data type is float32 and the shape is \((n, 3)\).

Supported Platforms:

GPU