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pele
Python energy landscape explorer
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| _12C12 | pele::lj_interaction | |
| _156C12 | pele::lj_interaction | |
| _42C6 | pele::lj_interaction | |
| _6C6 | pele::lj_interaction | |
| _C12 | pele::lj_interaction | |
| _C6 | pele::lj_interaction | |
| energy(double r2, size_t atom_i, size_t atom_j) const | pele::lj_interaction | [inline] |
| energy_gradient(double r2, double *gij, size_t atom_i, size_t atom_j) const | pele::lj_interaction | [inline] |
| energy_gradient_hessian(double r2, double *gij, double *hij, size_t atom_i, size_t atom_j) const | pele::lj_interaction | [inline] |
| lj_interaction(double C6, double C12) | pele::lj_interaction | [inline] |
1.7.6.1