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mindspore.ops.Dihedral14LJEnergy

class mindspore.ops.Dihedral14LJEnergy(*args, **kwargs)

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

$$dr=(x_a-x_b,y_a-y_b,z_a-z-b)$$

$$E=k\ast (A/|dr{|}^{12}-B/|dr{|}^6)$$

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