qmmmx_force Module Reference

Calculates QM/MM energy and forces with Force-Mixing. More...

Functions/Subroutines
subroutine, public	qmmmx_calc_energy_force (qmmmx_env, calc_force, consistent_energies, linres, require_consistent_energy_force)
	calculates the qm/mm energy and forces More...

Detailed Description

Calculates QM/MM energy and forces with Force-Mixing.

History

2015 Factored out of force_env_methods.F

Author

Ole Schuett

Function/Subroutine Documentation

qmmmx_calc_energy_force()

subroutine, public qmmmx_force::qmmmx_calc_energy_force	(	type(qmmmx_env_type), pointer	qmmmx_env,
		logical, intent(in)	calc_force,
		logical, intent(in)	consistent_energies,
		logical, intent(in)	linres,
		logical, intent(in), optional	require_consistent_energy_force
	)

calculates the qm/mm energy and forces

Parameters

qmmmx_env	...
calc_force	if also the forces should be calculated
consistent_energies	...
linres	...
require_consistent_energy_force	...

History

05.2004 created [fawzi]

Author

Fawzi Mohamed

Definition at line 64 of file qmmmx_force.F.

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