integrator.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	integrator::langevin (md_env)
	Langevin integrator for particle positions & momenta (Brownian dynamics) More...
subroutine, public	integrator::nve (md_env, globenv)
	nve integrator for particle positions & momenta More...
subroutine, public	integrator::isokin (md_env)
	simplest version of the isokinetic gaussian thermostat More...
subroutine, public	integrator::nvt_adiabatic (md_env, globenv)
	nvt adiabatic integrator for particle positions & momenta More...
subroutine, public	integrator::nvt (md_env, globenv)
	nvt integrator for particle positions & momenta More...
subroutine, public	integrator::npt_i (md_env, globenv)
	npt_i integrator for particle positions & momenta isotropic box changes More...
subroutine, public	integrator::reftraj (md_env)
	uses coordinates in a file and generates frame after frame of these More...
subroutine, public	integrator::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). More...
subroutine, public	integrator::nph_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) More...
subroutine, public	integrator::npt_f (md_env, globenv)
	Velocity Verlet integrator for the NPT ensemble with fully flexible cell. More...
subroutine, public	integrator::nve_respa (md_env)
	RESPA integrator for nve ensemble for particle positions & momenta. More...