md_conserved_quantities Module Reference

computes the conserved quantities for a given md ensemble and also kinetic energies, thermo/barostat stuff More...

Functions/Subroutines
subroutine, public	compute_conserved_quantity (md_env, md_ener, tkind, tshell, natom)
	calculates conserved quantity.
integer function, public	calc_nfree_qm (md_env, md_ener)
	Calculates the number of QM degress of freedom.

Detailed Description

computes the conserved quantities for a given md ensemble and also kinetic energies, thermo/barostat stuff

Author

gtb, 05.02.2003

Function/Subroutine Documentation

compute_conserved_quantity()

subroutine, public md_conserved_quantities::compute_conserved_quantity	(	type(md_environment_type), pointer	md_env,
		type(md_ener_type), pointer	md_ener,
		logical, intent(in)	tkind,
		logical, intent(in)	tshell,
		integer, intent(in)	natom
	)

calculates conserved quantity.

Parameters

md_env	...
md_ener	...
tkind	...
tshell	...
natom	...

Input Arguments

md_env is the md_environment epot is the total potential energy

Output Arguments

cons is the conserved quantity

Output Optional Arguments

cons_rel : relative cons. quantity (to the first md step) ekin : kinetic energy of particles temp : temperature temp_qm : temperature of the QM system in a QM/MM calculation

History

none

Author

gloria

Definition at line 82 of file md_conserved_quantities.F.

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calc_nfree_qm()

integer function, public md_conserved_quantities::calc_nfree_qm	(	type(md_environment_type), pointer	md_env,
		type(md_ener_type), pointer	md_ener
	)

Calculates the number of QM degress of freedom.

Parameters

md_env	...
md_ener	...

Returns

...

Definition at line 189 of file md_conserved_quantities.F.

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