fist_force Module Reference

Functions/Subroutines
subroutine, public	fist_calc_energy_force (fist_env, debug)
	Calculates the total potential energy, total force, and the total pressure tensor from the potentials. More...

Detailed Description

History

Torsions added(DG)05-Dec-2000 Variable names changed(DG)05-Dec-2000 CJM SEPT-12-2002: int_env is now passed CJM NOV-30-2003: only uses fist_env

Author

CJM & JGH

Function/Subroutine Documentation

fist_calc_energy_force()

subroutine, public fist_force::fist_calc_energy_force	(	type(fist_environment_type), pointer	fist_env,
		type(debug_variables_type), intent(inout), optional	debug
	)

Calculates the total potential energy, total force, and the total pressure tensor from the potentials.

Parameters

fist_env	...
debug	...

History

Harald Forbert(Dec-2000): Changes for multiple linked lists cjm, 20-Feb-2001: box_ref used to initialize ewald. Now have consistent restarts with npt and ewald JGH(15-Mar-2001): box_change replaces ensemble parameter Call ewald_setup if box has changed Consistent setup for PME and SPME cjm, 28-Feb-2006: box_change is gone

Author

CJM & JGH

Definition at line 111 of file fist_force.F.

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