Documentation for module metadynamics

Performs the metadynamics calculation

source: metadynamics.F
Loading...

public Subroutines/Functions:

makes sure PLUMED is shut down cleanly
add forces to the subsys due to the metadynamics run possibly modifies the velocites (if reflective walls are applied)
...
General driver for applying metadynamics
Evolves velocities COLVAR according to Vanden-Eijnden Ciccotti C.Phys.Letter 429 (2006) 310-316
Write down COLVAR information evolved according to Vanden-Eijnden Ciccotti C.Phys.Letter 429 (2006) 310-316

SUBROUTINEmetadyn_finalise_plumed()

makes sure PLUMED is shut down cleanly

SUBROUTINEmetadyn_forces(force_env, vel)

add forces to the subsys due to the metadynamics run possibly modifies the velocites (if reflective walls are applied)

Arguments:
POINTER
:: force_env ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: vel(:,:) ...

SUBROUTINEmetadyn_initialise_plumed(force_env, simpar, itimes)

...

Arguments:
POINTER
:: force_env ...
POINTER
:: simpar ...
INTEGER,
INTENT(in)
:: itimes ...

SUBROUTINEmetadyn_integrator(force_env, itimes, vel, rand)

General driver for applying metadynamics

Arguments:
POINTER
:: force_env ...
INTEGER,
INTENT(in)
:: itimes ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: vel(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: rand(:) ...

SUBROUTINEmetadyn_velocities_colvar(force_env, rand)

Evolves velocities COLVAR according to Vanden-Eijnden Ciccotti C.Phys.Letter 429 (2006) 310-316

Arguments:
POINTER
:: force_env ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: rand(:) ...

SUBROUTINEmetadyn_write_colvar(force_env)

Write down COLVAR information evolved according to Vanden-Eijnden Ciccotti C.Phys.Letter 429 (2006) 310-316

Arguments:
POINTER
:: force_env ...