Documentation for module integrator

Provides integrator routines (velocity verlet) for all the ensemble types

source: integrator.F
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public Subroutines/Functions:

SUBROUTINE
isokin (md_env)
simplest version of the isokinetic gaussian thermostat
SUBROUTINE
langevin (md_env)
Langevin integrator for particle positions & momenta (Brownian dynamics)
SUBROUTINE
nph_uniaxial (md_env)
nph_uniaxial integrator (non-Hamiltonian version) for particle positions & momenta undergoing uniaxial stress ( in x-direction of orthorhombic cell) due to a shock compression: Reed et. al. Physical Review Letters 90, 235503 (2003).
nph_uniaxial integrator (non-Hamiltonian version) for particle positions & momenta undergoing uniaxial stress ( in x-direction of orthorhombic cell) due to a shock compression: Reed et. al. Physical Review Letters 90, 235503 (2003). Added damping (e.g. thermostat to barostat)
SUBROUTINE
npt_f (md_env, globenv)
Velocity Verlet integrator for the NPT ensemble with fully flexible cell
SUBROUTINE
npt_i (md_env, globenv)
npt_i integrator for particle positions & momenta isotropic box changes
SUBROUTINE
nve (md_env, globenv)
nve integrator for particle positions & momenta
SUBROUTINE
nve_respa (md_env)
RESPA integrator for nve ensemble for particle positions & momenta
SUBROUTINE
nvt (md_env, globenv)
nvt integrator for particle positions & momenta
nvt adiabatic integrator for particle positions & momenta
SUBROUTINE
reftraj (md_env)
uses coordinates in a file and generates frame after frame of these

SUBROUTINEisokin(md_env)

simplest version of the isokinetic gaussian thermostat

Arguments:
POINTER
:: md_env ...

SUBROUTINElangevin(md_env)

Langevin integrator for particle positions & momenta (Brownian dynamics)

Arguments:
POINTER
:: md_env ...

SUBROUTINEnph_uniaxial(md_env)

nph_uniaxial integrator (non-Hamiltonian version) for particle positions & momenta undergoing uniaxial stress ( in x-direction of orthorhombic cell) due to a shock compression: Reed et. al. Physical Review Letters 90, 235503 (2003).

Arguments:
POINTER
:: md_env ...

SUBROUTINEnph_uniaxial_damped(md_env)

nph_uniaxial integrator (non-Hamiltonian version) for particle positions & momenta undergoing uniaxial stress ( in x-direction of orthorhombic cell) due to a shock compression: Reed et. al. Physical Review Letters 90, 235503 (2003). Added damping (e.g. thermostat to barostat)

Arguments:
POINTER
:: md_env ...

SUBROUTINEnpt_f(md_env, globenv)

Velocity Verlet integrator for the NPT ensemble with fully flexible cell

Arguments:
POINTER
:: md_env ...
POINTER
:: globenv ...

SUBROUTINEnpt_i(md_env, globenv)

npt_i integrator for particle positions & momenta isotropic box changes

Arguments:
POINTER
:: md_env ...
POINTER
:: globenv ...

SUBROUTINEnve(md_env, globenv)

nve integrator for particle positions & momenta

Arguments:
POINTER
:: md_env ...
POINTER
:: globenv ...

SUBROUTINEnve_respa(md_env)

RESPA integrator for nve ensemble for particle positions & momenta

Arguments:
POINTER
:: md_env ...

SUBROUTINEnvt(md_env, globenv)

nvt integrator for particle positions & momenta

Arguments:
POINTER
:: md_env ...
POINTER
:: globenv ...

SUBROUTINEnvt_adiabatic(md_env, globenv)

nvt adiabatic integrator for particle positions & momenta

Arguments:
POINTER
:: md_env ...
POINTER
:: globenv ...

SUBROUTINEreftraj(md_env)

uses coordinates in a file and generates frame after frame of these

Arguments:
POINTER
:: md_env ...