Documentation for module md_vel_utils

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

source: md_vel_utils.F
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public Subroutines/Functions:

Set to 0 the angular velocity along MD runs, if required.
Set to 0 the velocity of the COM along MD runs, if required.
Initialize Velocities for MD runs
Perform all temperature manipulations during a QS MD run.

SUBROUTINEangvel_control(md_ener, force_env, md_section, logger)

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

Arguments:
POINTER
:: md_ener ...
POINTER
:: force_env ...
POINTER
:: md_section ...
POINTER
:: logger ...

SUBROUTINEcomvel_control(md_ener, force_env, md_section, logger)

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

Arguments:
POINTER
:: md_ener ...
POINTER
:: force_env ...
POINTER
:: md_section ...
POINTER
:: logger ...

SUBROUTINEsetup_velocities(force_env, simpar, globenv, md_env, md_section, constraint_section, write_binary_restart_file)

Initialize Velocities for MD runs

Arguments:
POINTER
:: force_env ...
POINTER
:: simpar ...
POINTER
:: globenv ...
POINTER
:: md_env ...
POINTER
:: md_section ...
POINTER
:: constraint_section ...
LOGICAL,
INTENT(in)
:: write_binary_restart_file ...

SUBROUTINEtemperature_control(simpar, md_env, md_ener, force_env, logger)

Perform all temperature manipulations during a QS MD run.

Arguments:
POINTER
:: simpar ...
POINTER
:: md_env ...
POINTER
:: md_ener ...
POINTER
:: force_env ...
POINTER
:: logger ...