qmmm_util.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qmmm_util

Functions/Subroutines
subroutine, public	qmmm_util::apply_qmmm_walls (qmmm_env)
	Apply QM quadratic walls in order to avoid QM atoms escaping from the QM Box.
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.
subroutine, public	qmmm_util::apply_qmmm_wrap (subsys_mm, mm_cell, subsys_qm, qm_atom_index, saved_pos)
	wrap positions (with mm periodicity)
subroutine, public	qmmm_util::apply_qmmm_unwrap (subsys_mm, subsys_qm, qm_atom_index, saved_pos)
	...
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.
subroutine, public	qmmm_util::spherical_cutoff_factor (spherical_cutoff, rij, factor)
	Computes a spherical cutoff factor for the QMMM interactions.