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| subroutine, public | force_fields_all::force_field_unique_bond (particle_set, molecule_kind_set, molecule_set, ff_type) |
| | Determine the number of unique bond kind and allocate bond_kind_set. More...
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| subroutine, public | force_fields_all::force_field_unique_bend (particle_set, molecule_kind_set, molecule_set, ff_type) |
| | Determine the number of unique bend kind and allocate bend_kind_set. More...
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| subroutine, public | force_fields_all::force_field_unique_ub (particle_set, molecule_kind_set, molecule_set) |
| | Determine the number of unique Urey-Bradley kind and allocate ub_kind_set. More...
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| subroutine, public | force_fields_all::force_field_unique_tors (particle_set, molecule_kind_set, molecule_set, ff_type) |
| | Determine the number of unique torsion kind and allocate torsion_kind_set. More...
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| subroutine, public | force_fields_all::force_field_unique_impr (particle_set, molecule_kind_set, molecule_set, ff_type) |
| | Determine the number of unique impr kind and allocate impr_kind_set. More...
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| subroutine, public | force_fields_all::force_field_unique_opbend (particle_set, molecule_kind_set, molecule_set, ff_type) |
| | Determine the number of unique opbend kind and allocate opbend_kind_set based on the present impropers. With each improper, there also corresponds a opbend. More...
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| subroutine, public | force_fields_all::force_field_pack_bond (particle_set, molecule_kind_set, molecule_set, fatal, Ainfo, chm_info, inp_info, gro_info, amb_info) |
| | Pack in bonds information needed for the force_field. More...
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| subroutine, public | force_fields_all::force_field_pack_bend (particle_set, molecule_kind_set, molecule_set, fatal, Ainfo, chm_info, inp_info, gro_info, amb_info) |
| | Pack in bends information needed for the force_field. More...
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| subroutine, public | force_fields_all::force_field_pack_ub (particle_set, molecule_kind_set, molecule_set, Ainfo, chm_info, inp_info, iw) |
| | Pack in Urey-Bradley information needed for the force_field. More...
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| subroutine, public | force_fields_all::force_field_pack_tors (particle_set, molecule_kind_set, molecule_set, Ainfo, chm_info, inp_info, gro_info, amb_info, iw) |
| | Pack in torsion information needed for the force_field. More...
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| subroutine, public | force_fields_all::force_field_pack_impr (particle_set, molecule_kind_set, molecule_set, Ainfo, chm_info, inp_info, gro_info) |
| | Pack in impropers information needed for the force_field. More...
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| subroutine, public | force_fields_all::force_field_pack_opbend (particle_set, molecule_kind_set, molecule_set, Ainfo, inp_info) |
| | Pack in opbend information needed for the force_field. No loop over params for charmm, amber and gromos since these force fields have no opbends. More...
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| subroutine, public | force_fields_all::force_field_pack_charges (charges, charges_section, particle_set, my_qmmm, qmmm_env, inp_info, iw4) |
| | Set up array of full charges. More...
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| subroutine, public | force_fields_all::force_field_pack_charge (atomic_kind_set, qmmm_env, fatal, iw, iw4, Ainfo, my_qmmm, inp_info) |
| | Set up atomic_kind_set()fist_potentail%[qeff] and shell potential parameters. More...
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| subroutine, public | force_fields_all::force_field_pack_radius (atomic_kind_set, iw, subsys_section) |
| | Set up the radius of the electrostatic multipole in Fist. More...
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| subroutine, public | force_fields_all::force_field_pack_pol (atomic_kind_set, iw, inp_info) |
| | Set up the polarizable FF parameters. More...
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| subroutine, public | force_fields_all::force_field_pack_damp (atomic_kind_set, iw, inp_info) |
| | Set up damping parameters. More...
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| subroutine, public | force_fields_all::force_field_pack_shell (particle_set, atomic_kind_set, molecule_kind_set, molecule_set, root_section, subsys_section, shell_particle_set, core_particle_set, cell, iw, inp_info) |
| | Set up shell potential parameters. More...
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| subroutine, public | force_fields_all::force_field_pack_nonbond14 (atomic_kind_set, ff_type, qmmm_env, iw, Ainfo, chm_info, inp_info, gro_info, amb_info, potparm_nonbond14, ewald_env) |
| | Assign input and potential info to potparm_nonbond14. More...
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| subroutine, public | force_fields_all::force_field_pack_nonbond (atomic_kind_set, ff_type, qmmm_env, fatal, iw, Ainfo, chm_info, inp_info, gro_info, amb_info, potparm_nonbond, ewald_env) |
| | Assign input and potential info to potparm_nonbond. More...
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| subroutine, public | force_fields_all::force_field_pack_splines (atomic_kind_set, ff_type, iw2, iw3, iw4, potparm, do_zbl, nonbonded_type) |
| | create the pair potential spline environment More...
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| subroutine, public | force_fields_all::force_field_pack_eicut (atomic_kind_set, ff_type, potparm_nonbond, ewald_env) |
| | Compute the electrostatic interaction cutoffs. More...
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1.9.1