md_vel_utils Module Reference

Collection of utilities for setting-up and handle velocities in MD runs. More...

Functions/Subroutines
subroutine, public	temperature_control (simpar, md_env, md_ener, force_env, logger)
	Perform all temperature manipulations during a QS MD run. More...
subroutine, public	comvel_control (md_ener, force_env, md_section, logger)
	Set to 0 the velocity of the COM along MD runs, if required. More...
subroutine, public	angvel_control (md_ener, force_env, md_section, logger)
	Set to 0 the angular velocity along MD runs, if required. More...
subroutine, public	setup_velocities (force_env, simpar, globenv, md_env, md_section, constraint_section, write_binary_restart_file)
	Initialize Velocities for MD runs. More...

Detailed Description

Collection of utilities for setting-up and handle velocities in MD runs.

Author

CJM

Teodoro Laino [tlaino] - University of Zurich - 10.2008 reorganization of the original routines/modules Teodoro Laino [tlaino] 12.2008 - Preparing for VIRTUAL SITE constraints (patch by Marcel Baer)

Function/Subroutine Documentation

temperature_control()

subroutine, public md_vel_utils::temperature_control	(	type(simpar_type), pointer	simpar,
		type(md_environment_type), pointer	md_env,
		type(md_ener_type), pointer	md_ener,
		type(force_env_type), pointer	force_env,
		type(cp_logger_type), pointer	logger
	)

Perform all temperature manipulations during a QS MD run.

Parameters

simpar	...
md_env	...
md_ener	...
force_env	...
logger	...

History

Creation (15.09.2003,MK) adapted to force_env (05.10.2003,fawzi) Cleaned (09.2007) Teodoro Laino [tlaino] - University of Zurich

Definition at line 1824 of file md_vel_utils.F.

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comvel_control()

subroutine, public md_vel_utils::comvel_control	(	type(md_ener_type), pointer	md_ener,
		type(force_env_type), pointer	force_env,
		type(section_vals_type), pointer	md_section,
		type(cp_logger_type), pointer	logger
	)

Set to 0 the velocity of the COM along MD runs, if required.

Parameters

md_ener	...
force_env	...
md_section	...
logger	...

History

Creation (29.04.2007,MI) Cleaned (09.2007) Teodoro Laino [tlaino] - University of Zurich

Definition at line 1883 of file md_vel_utils.F.

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angvel_control()

subroutine, public md_vel_utils::angvel_control	(	type(md_ener_type), pointer	md_ener,
		type(force_env_type), pointer	force_env,
		type(section_vals_type), pointer	md_section,
		type(cp_logger_type), pointer	logger
	)

Set to 0 the angular velocity along MD runs, if required.

Parameters

md_ener	...
force_env	...
md_section	...
logger	...

History

Creation (10.2009) Teodoro Laino [tlaino]

Definition at line 1950 of file md_vel_utils.F.

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setup_velocities()

subroutine, public md_vel_utils::setup_velocities	(	type(force_env_type), pointer	force_env,
		type(simpar_type), pointer	simpar,
		type(global_environment_type), pointer	globenv,
		type(md_environment_type), pointer	md_env,
		type(section_vals_type), pointer	md_section,
		type(section_vals_type), pointer	constraint_section,
		logical, intent(in)	write_binary_restart_file
	)

Initialize Velocities for MD runs.

Parameters

force_env	...
simpar	...
globenv	...
md_env	...
md_section	...
constraint_section	...
write_binary_restart_file	...

History

Teodoro Laino - University of Zurich - 09.2007 [tlaino]

Definition at line 2046 of file md_vel_utils.F.

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