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subroutine, public | qmmm_util::apply_qmmm_walls (qmmm_env) |
| Apply QM quadratic walls in order to avoid QM atoms escaping from the QM Box. More...
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subroutine, public | qmmm_util::apply_qmmm_walls_reflective (force_env) |
| Apply reflective QM walls in order to avoid QM atoms escaping from the QM Box. More...
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subroutine, public | qmmm_util::apply_qmmm_wrap (subsys_mm, mm_cell, subsys_qm, qm_atom_index, saved_pos) |
| wrap positions (with mm periodicity) More...
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subroutine, public | qmmm_util::apply_qmmm_unwrap (subsys_mm, subsys_qm, qm_atom_index, saved_pos) |
| ... More...
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subroutine, public | qmmm_util::apply_qmmm_translate (qmmm_env) |
| Apply translation to the full system in order to center the QM system into the QM box. More...
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subroutine, public | qmmm_util::spherical_cutoff_factor (spherical_cutoff, rij, factor) |
| Computes a spherical cutoff factor for the QMMM interactions. More...
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