mindspore.ops.Dihedral14LJEnergy
- class mindspore.ops.Dihedral14LJEnergy(nb14_numbers, atom_numbers)[source]
Calculate the Lennard-Jones part of 1,4 dihedral energy correction for each necessary dihedral terms on the corresponding atoms.
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.
\[dr = (x_a-x_b, y_a-y_b, z_a-z-b)\]\[E = k*(A/|dr|^{12} - B/|dr|^{6})\]- 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) - 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:
ene (Tensor) - The Lennard-Jones potential energy correction. The data type is float32 and the shape is \((m,)\).
- Supported Platforms:
GPU