(git:6a2e663)
force_fields Module Reference

Functions/Subroutines

subroutine, public force_field_control (atomic_kind_set, particle_set, molecule_kind_set, molecule_set, ewald_env, fist_nonbond_env, root_section, para_env, qmmm, qmmm_env, subsys_section, mm_section, shell_particle_set, core_particle_set, cell)
 
  1. If reading in from external file, make sure its there first
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Detailed Description

History
Subroutine input_torsions changed (DG) 05-Dec-2000 Output formats changed (DG) 05-Dec-2000 JGH (26-01-2002) : force field parameters stored in tables, not in matrices. Input changed to have parameters labeled by the position and not atom pairs (triples etc) Teo (11.2005) : Moved all information on force field pair_potential to a much lighter memory structure
Author
CJM

Function/Subroutine Documentation

◆ force_field_control()

subroutine, public force_fields::force_field_control ( type(atomic_kind_type), dimension(:), pointer  atomic_kind_set,
type(particle_type), dimension(:), pointer  particle_set,
type(molecule_kind_type), dimension(:), pointer  molecule_kind_set,
type(molecule_type), dimension(:), pointer  molecule_set,
type(ewald_environment_type), pointer  ewald_env,
type(fist_nonbond_env_type), pointer  fist_nonbond_env,
type(section_vals_type), pointer  root_section,
type(mp_para_env_type), pointer  para_env,
logical, intent(in), optional  qmmm,
type(qmmm_env_mm_type), optional, pointer  qmmm_env,
type(section_vals_type), pointer  subsys_section,
type(section_vals_type), pointer  mm_section,
type(particle_type), dimension(:), pointer  shell_particle_set,
type(particle_type), dimension(:), pointer  core_particle_set,
type(cell_type), pointer  cell 
)

  1. If reading in from external file, make sure its there first

  1. Read in the force_field from the corresponding locations
    Parameters
    atomic_kind_set...
    particle_set...
    molecule_kind_set...
    molecule_set...
    ewald_env...
    fist_nonbond_env...
    root_section...
    para_env...
    qmmm...
    qmmm_env...
    subsys_section...
    mm_section...
    shell_particle_set...
    core_particle_set...
    cell...

Definition at line 86 of file force_fields.F.

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