Documentation for module qmmmx_force

Calculates QM/MM energy and forces with Force-Mixing

source: qmmmx_force.F
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public Subroutines/Functions:

calculates the qm/mm energy and forces

SUBROUTINEqmmmx_calc_energy_force(qmmmx_env, calc_force, consistent_energies, linres, require_consistent_energy_force)

calculates the qm/mm energy and forces

Arguments:
POINTER
:: qmmmx_env ...
LOGICAL,
INTENT(in)
:: calc_force if also the forces should be calculated
LOGICAL,
INTENT(in)
:: consistent_energies ...
LOGICAL,
INTENT(in)
:: linres ...
LOGICAL,
INTENT(in),
OPTIONAL
:: require_consistent_energy_force ...