Documentation for module qmmmx_util

Routines used for force-mixing QM/MM calculations

source: qmmmx_util.F
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public Subroutines/Functions:

Apply translation to the full system in order to center the QM system into the QM box
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SUBROUTINEapply_qmmmx_translate(qmmmx_env)

Apply translation to the full system in order to center the QM system into the QM box

Arguments:
POINTER
:: qmmmx_env ...

SUBROUTINEsetup_force_mixing_qmmm_sections(subsys, qmmm_section, qmmm_core_section, qmmm_extended_section)

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Arguments:
POINTER
:: subsys ...
POINTER
:: qmmm_section ...
POINTER
:: qmmm_core_section ...
POINTER
:: qmmm_extended_section ...

SUBROUTINEupdate_force_mixing_labels(subsys, qmmm_section, labels_changed)

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Arguments:
POINTER
:: subsys ...
POINTER
:: qmmm_section ...
LOGICAL,
OPTIONAL
:: labels_changed ...