qmmm_gpw_forces Module Reference

Routines to compute energy and forces in a QM/MM calculation. More...

Functions/Subroutines
subroutine, public	qmmm_forces (qs_env, qmmm_env, mm_particles, calc_force, mm_cell)
	General driver to Compute the contribution to the forces due to the QM/MM potential. More...

Detailed Description

Routines to compute energy and forces in a QM/MM calculation.

History

05.2004 created [tlaino]

Author

Teodoro Laino

Function/Subroutine Documentation

qmmm_forces()

subroutine, public qmmm_gpw_forces::qmmm_forces	(	type(qs_environment_type), pointer	qs_env,
		type(qmmm_env_qm_type), pointer	qmmm_env,
		type(particle_type), dimension(:), pointer	mm_particles,
		logical, intent(in), optional	calc_force,
		type(cell_type), pointer	mm_cell
	)

General driver to Compute the contribution to the forces due to the QM/MM potential.

Parameters

qs_env	...
qmmm_env	...
mm_particles	...
calc_force	...
mm_cell	...

History

06.2004 created [tlaino]

Author

Teodoro Laino

Definition at line 99 of file qmmm_gpw_forces.F.

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