more changes augmenting lists with USER styles and to core/shell doc pages
This commit is contained in:
Steve Plimpton
@ -68,13 +68,13 @@ OPT.
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"coul/diel (o)"_pair_coul_diel.html,
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"coul/dsf (gko)"_pair_coul.html,
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"coul/long (gko)"_pair_coul.html,
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"coul/long/cs"_pair_coul.html,
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"coul/long/cs (g)"_pair_cs.html,
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"coul/long/soft (o)"_pair_lj_soft.html,
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"coul/msm (o)"_pair_coul.html,
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"coul/shield"_pair_coul_shield.html,
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"coul/streitz"_pair_coul.html,
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"coul/wolf (ko)"_pair_coul.html,
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"coul/wolf/cs"_pair_coul.html,
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"coul/wolf/cs"_pair_cs.html,
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"dpd (gio)"_pair_dpd.html,
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"dpd/fdt"_pair_dpd_fdt.html,
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"dpd/fdt/energy (k)"_pair_dpd_fdt.html,
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@ -127,7 +127,7 @@ OPT.
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"lj/cut/coul/debye (gko)"_pair_lj.html,
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"lj/cut/coul/dsf (gko)"_pair_lj.html,
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"lj/cut/coul/long (gikot)"_pair_lj.html,
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"lj/cut/coul/long/cs"_pair_lj.html,
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"lj/cut/coul/long/cs"_pair_cs.html,
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"lj/cut/coul/long/soft (o)"_pair_lj_soft.html,
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"lj/cut/coul/msm (go)"_pair_lj.html,
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"lj/cut/coul/wolf (o)"_pair_lj.html,
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@ -68,11 +68,20 @@ doc page.
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"charmm"_angle_charmm.html - CHARMM angle
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"class2"_angle_class2.html - COMPASS (class 2) angle
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"class2/p6"_angle_class2.html -
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"cosine"_angle_cosine.html - cosine angle potential
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"cosine/buck6d"_angle_cosine_buck6d.html -
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"cosine/delta"_angle_cosine_delta.html - difference of cosines angle potential
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"cosine/periodic"_angle_cosine_periodic.html - DREIDING angle
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"cosine/shift"_angle_cosine_shift.html -
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"cosine/shift/exp"_angle_cosine_shift_exp.html -
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"cosine/squared"_angle_cosine_squared.html - cosine squared angle potential
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"dipole"_angle_dipole.html -
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"fourier"_angle_fourier.html -
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"fourier/simple"_angle_fourier_simple.html -
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"harmonic"_angle_harmonic.html - harmonic angle
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"quartic"_angle_quartic.html -
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"sdk"_angle_sdk.html -
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"table"_angle_table.html - tabulated by angle :ul
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:line
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@ -76,9 +76,14 @@ bond styles is on the "Commands bond"_Commands_bond.html doc page.
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"class2"_bond_class2.html - COMPASS (class 2) bond
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"fene"_bond_fene.html - FENE (finite-extensible non-linear elastic) bond
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"fene/expand"_bond_fene_expand.html - FENE bonds with variable size particles
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"gromos"_bond_gromos.html -
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"harmonic"_bond_harmonic.html - harmonic bond
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"harmonic/shift"_bond_harmonic_shift.html -
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"harmonic/shift/cut"_bond_harmonic_shift_cut.html -
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"morse"_bond_morse.html - Morse bond
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"nonlinear"_bond_nonlinear.html - nonlinear bond
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"oxdna/fene"_bond_oxdna.html -
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"oxdna2/fene"_bond_oxdna.html -
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"quartic"_bond_quartic.html - breakable quartic bond
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"table"_bond_table.html - tabulated by bond length :ul
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@ -175,9 +175,13 @@ The individual style names on the "Commands
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compute"_Commands_compute.html doc page are followed by one or more of
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(g,i,k,o,t) to indicate which accelerated styles exist.
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"ackland/atom"_compute_ackland_atom.html -
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"aggregate/atom"_compute_cluster_atom.html - aggregate ID for each atom
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"angle"_compute_angle.html -
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"angle/local"_compute_angle_local.html -
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"angle/local"_compute_bond_local.html - theta and energy of each angle
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"angmom/chunk"_compute_angmom_chunk.html - angular momentum for each chunk
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"basal/atom"_compute_basal_atom.html -
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"body/local"_compute_body_local.html - attributes of body sub-particles
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"bond"_compute_bond.html - values computed by a bond style
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"bond/local"_compute_bond_local.html - distance and energy of each bond
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@ -186,30 +190,48 @@ compute"_Commands_compute.html doc page are followed by one or more of
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"chunk/spread/atom"_compute_chunk_spread_atom.html - spreads chunk values to each atom in chunk
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"cluster/atom"_compute_cluster_atom.html - cluster ID for each atom
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"cna/atom"_compute_cna_atom.html - common neighbor analysis (CNA) for each atom
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"cnp/atom"_compute_cnp_atom.html -
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"com"_compute_com.html - center-of-mass of group of atoms
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"com/chunk"_compute_com_chunk.html - center-of-mass for each chunk
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"contact/atom"_compute_contact_atom.html - contact count for each spherical particle
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"coord/atom"_compute_coord_atom.html - coordination number for each atom
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"damage/atom"_compute_damage_atom.html - Peridynamic damage for each atom
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"dihedral"_compute_dihedral.html -
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"dihedral/local"_compute_dihedral_local.html - angle of each dihedral
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"dilatation/atom"_compute_dilatation_atom.html - Peridynamic dilatation for each atom
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"dipole/chunk"_compute_dipole_chunk.html -
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"displace/atom"_compute_displace_atom.html - displacement of each atom
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"dpd"_compute_dpd.html -
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"dpd/atom"_compute_dpd_atom.html -
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"edpd/temp/atom"_compute_edpd_temp_atom.html -
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"entropy/atom"_compute_entropy_atom.html -
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"erotate/asphere"_compute_erotate_asphere.html - rotational energy of aspherical particles
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"erotate/rigid"_compute_erotate_rigid.html - rotational energy of rigid bodies
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"erotate/sphere"_compute_erotate_sphere.html - rotational energy of spherical particles
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"erotate/sphere/atom"_compute_erotate_sphere.html - rotational energy for each spherical particle
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"erotate/sphere/atom"_compute_erotate_sphere_atom.html -
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"event/displace"_compute_event_displace.html - detect event on atom displacement
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"fep"_compute_fep.html -
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"force/tally"_compute_tally.html -
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"fragment/atom"_compute_cluster_atom.html - fragment ID for each atom
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"global/atom"_compute_global_atom.html -
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"group/group"_compute_group_group.html - energy/force between two groups of atoms
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"gyration"_compute_gyration.html - radius of gyration of group of atoms
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"gyration/chunk"_compute_gyration_chunk.html - radius of gyration for each chunk
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"heat/flux"_compute_heat_flux.html - heat flux through a group of atoms
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"heat/flux/tally"_compute_tally.html -
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"hexorder/atom"_compute_hexorder_atom.html - bond orientational order parameter q6
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"improper"_compute_improper.html -
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"improper/local"_compute_improper_local.html - angle of each improper
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"inertia/chunk"_compute_inertia_chunk.html - inertia tensor for each chunk
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"ke"_compute_ke.html - translational kinetic energy
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"ke/atom"_compute_ke_atom.html - kinetic energy for each atom
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"ke/atom/eff"_compute_ke_atom_eff.html -
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"ke/eff"_compute_ke_eff.html -
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"ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies
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"meso/e/atom"_compute_meso_e_atom.html -
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"meso/rho/atom"_compute_meso_rho_atom.html -
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"meso/t/atom"_compute_meso_t_atom.html -
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"msd"_compute_msd.html - mean-squared displacement of group of atoms
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"msd/chunk"_compute_msd_chunk.html - mean-squared displacement for each chunk
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"msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms
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@ -219,41 +241,77 @@ compute"_Commands_compute.html doc page are followed by one or more of
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"pair/local"_compute_pair_local.html - distance/energy/force of each pairwise interaction
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"pe"_compute_pe.html - potential energy
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"pe/atom"_compute_pe_atom.html - potential energy for each atom
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"pe/mol/tally"_compute_tally.html -
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"pe/tally"_compute_tally.html -
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"plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom
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"pressure"_compute_pressure.html - total pressure and pressure tensor
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"pressure/cylinder"_compute_pressure_cylinder.html -
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"pressure/uef"_compute_pressure_uef.html -
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"property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays
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"property/local"_compute_property_local.html - convert local attributes to localvectors/arrays
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"property/chunk"_compute_property_chunk.html - extract various per-chunk attributes
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"property/local"_compute_property_local.html - convert local attributes to localvectors/arrays
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"ptm/atom"_compute_ptm_atom.html -
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"rdf"_compute_rdf.html - radial distribution function g(r) histogram of group of atoms
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"reduce"_compute_reduce.html - combine per-atom quantities into a single global value
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"reduce/chunk"_compute_reduce_chunk.html - reduce per-atom quantities within each chunk
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"reduce/region"_compute_reduce.html - same as compute reduce, within a region
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"rigid/local"_compute_rigid_local.html - extract rigid body attributes
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"saed"_compute_saed.html -
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"slice"_compute_slice.html - extract values from global vector or array
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"smd/contact/radius"_compute_smd_contact_radius.html -
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"smd/damage"_compute_smd_damage.html -
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"smd/hourglass/error"_compute_smd_hourglass_error.html -
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"smd/internal/energy"_compute_smd_internal_energy.html -
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"smd/plastic/strain"_compute_smd_plastic_strain.html -
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"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html -
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"smd/rho"_compute_smd_rho.html -
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"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html -
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"smd/tlsph/dt"_compute_smd_tlsph_dt.html -
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"smd/tlsph/num/neighs"_compute_smd_tlsph_num_neighs.html -
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"smd/tlsph/shape"_compute_smd_tlsph_shape.html -
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"smd/tlsph/strain"_compute_smd_tlsph_strain.html -
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"smd/tlsph/strain/rate"_compute_smd_tlsph_strain_rate.html -
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"smd/tlsph/stress"_compute_smd_tlsph_stress.html -
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"smd/triangle/vertices"_compute_smd_triangle_vertices.html -
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"smd/triangle/vertices"_compute_smd_triangle_vertices.html -
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"smd/ulsph/num/neighs"_compute_smd_ulsph_num_neighs.html -
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"smd/ulsph/strain"_compute_smd_ulsph_strain.html -
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"smd/ulsph/strain/rate"_compute_smd_ulsph_strain_rate.html -
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"smd/ulsph/stress"_compute_smd_ulsph_stress.html -
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"smd/vol"_compute_smd_vol.html -
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"sna/atom"_compute_sna_atom.html - calculate bispectrum coefficients for each atom
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"snad/atom"_compute_sna_atom.html - derivative of bispectrum coefficients for each atom
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"snav/atom"_compute_sna_atom.html - virial contribution from bispectrum coefficients for each atom
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"spin"_compute_spin.html -
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"stress/atom"_compute_stress_atom.html - stress tensor for each atom
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"stress/mop"_compute_stress_mop.html -
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"stress/mop/profile"_compute_stress_mop.html -
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"stress/mop"_compute_stress_mop.html -
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"stress/mop/profile"_compute_stress_mop.html -
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"stress/tally"_compute_tally.html -
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"tdpd/cc/atom"_compute_tdpd_cc_atom.html -
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"temp"_compute_temp.html - temperature of group of atoms
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"temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles
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"temp/body"_compute_temp_body.html - temperature of body particles
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"temp/chunk"_compute_temp_chunk.html - temperature of each chunk
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"temp/com"_compute_temp_com.html - temperature after subtracting center-of-mass velocity
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"temp/cs"_compute_temp_cs.html -
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"temp/cs"_compute_temp_cs.html -
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"temp/deform"_compute_temp_deform.html - temperature excluding box deformation velocity
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"temp/deform/eff"_compute_temp_deform_eff.html -
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"temp/drude"_compute_temp_drude.html -
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"temp/eff"_compute_temp_eff.html -
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"temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity
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"temp/profile"_compute_temp_profile.html - temperature excluding a binned velocity profile
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"temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component
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"temp/region"_compute_temp_region.html - temperature of a region of atoms
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"temp/region/eff"_compute_temp_region_eff.html -
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"temp/rotate"_compute_temp_rotate.html -
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"temp/sphere"_compute_temp_sphere.html - temperature of spherical particles
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"temp/uef"_compute_temp_uef.html -
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"ti"_compute_ti.html - thermodynamic integration free energy values
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"torque/chunk"_compute_torque_chunk.html - torque applied on each chunk
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"vacf"_compute_vacf.html - velocity-autocorrelation function of group of atoms
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"vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk
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"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom :ul
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"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom
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"xrd"_compute_xrd.html - :ul
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[Restrictions:] none
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@ -90,11 +90,19 @@ doc page.
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"hybrid"_dihedral_hybrid.html - define multiple styles of dihedral interactions :ul
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"charmm"_dihedral_charmm.html - CHARMM dihedral
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"charmmfsw"_dihedral_charmm.html -
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"class2"_dihedral_class2.html - COMPASS (class 2) dihedral
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"cosine/shift/exp"_dihedral_cosine_shift_exp.html -
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"fourier"_dihedral_fourier.html -
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"harmonic"_dihedral_harmonic.html - harmonic dihedral
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"helix"_dihedral_helix.html - helix dihedral
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"multi/harmonic"_dihedral_multi_harmonic.html - multi-harmonic dihedral
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"opls"_dihedral_opls.html - OPLS dihedral :ul
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"nharmonic"_dihedral_nharmonic.html -
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"opls"_dihedral_opls.html - OPLS dihedral
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"quadratic"_dihedral_quadratic.html -
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"spherical"_dihedral_spherical.html -
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"table"_dihedral_table.html -
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"table/cut"_dihedral_table_cut.html - :ul
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:line
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168
doc/src/fix.txt
168
doc/src/fix.txt
@ -167,136 +167,211 @@ page are followed by one or more of (g,i,k,o,t) to indicate which
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accelerated styles exist.
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"adapt"_fix_adapt.html - change a simulation parameter over time
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"adapt/fep"_fix_adapt_fep.html -
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"addforce"_fix_addforce.html - add a force to each atom
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"addtorque"_fix_addtorque.html -
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"append/atoms"_fix_append_atoms.html - append atoms to a running simulation
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"atc"_fix_atc.html -
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"atom/swap"_fix_atom_swap.html - Monte Carlo atom type swapping
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"aveforce"_fix_aveforce.html - add an averaged force to each atom
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"ave/atom"_fix_ave_atom.html - compute per-atom time-averaged quantities
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"ave/chunk"_fix_ave_chunk.html - compute per-chunk time-averaged quantities
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"ave/correlate"_fix_ave_correlate.html - compute/output time correlations
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"ave/correlate/long"_fix_ave_correlate_long.html -
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"ave/histo"_fix_ave_histo.html - compute/output time-averaged histograms
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"ave/histo/weight"_fix_ave_histo.html -
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"ave/time"_fix_ave_time.html - compute/output global time-averaged quantities
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"aveforce"_fix_aveforce.html - add an averaged force to each atom
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"balance"_fix_balance.html - perform dynamic load-balancing
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"bocs"_fix_bocs.html -
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"bond/break"_fix_bond_break.html - break bonds on the fly
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"bond/create"_fix_bond_create.html - create bonds on the fly
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"bond/react"_fix_bond_react.html -
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"bond/swap"_fix_bond_swap.html - Monte Carlo bond swapping
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"box/relax"_fix_box_relax.html - relax box size during energy minimization
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"client/md"_fix_client_md.html -
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"cmap"_fix_cmap.html -
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"colvars"_fix_colvars.html -
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"controller"_fix_controller.html -
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"deform"_fix_deform.html - change the simulation box size/shape
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"deposit"_fix_deposit.html - add new atoms above a surface
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"dpd/energy"_fix_dpd_energy.html -
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"drag"_fix_drag.html - drag atoms towards a defined coordinate
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"drude"_fix_drude.html -
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"drude/transform/direct"_fix_drude_transform.html -
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"drude/transform/inverse"_fix_drude_transform.html -
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"dt/reset"_fix_dt_reset.html - reset the timestep based on velocity, forces
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"edpd/source"_fix_dpd_source.html -
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"efield"_fix_efield.html - impose electric field on system
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"ehex"_fix_ehex.html - ehanced heat exchange algorithm
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"enforce2d"_fix_enforce2d.html - zero out z-dimension velocity and force
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"eos/cv"_fix_eos_cv.html -
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"eos/table"_fix_eos_table.html -
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"eos/table/rx"_fix_eos_table_rx.html -
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"evaporate"_fix_evaporate.html - remove atoms from simulation periodically
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"external"_fix_external.html - callback to an external driver program
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"ffl"_fix_ffl.html -
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"filter/corotate"_fix_filter_corotate.html -
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"flow/gauss"_fix_flow_gauss.html -
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"freeze"_fix_freeze.html - freeze atoms in a granular simulation
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"gcmc"_fix_gcmc.html - grand canonical insertions/deletions
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"gld"_fix_gcmc.html - generalized Langevin dynamics integrator
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"gld"_fix_gld.html -
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"gle"_fix_gle.html -
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"gravity"_fix_gravity.html - add gravity to atoms in a granular simulation
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"grem"_fix_grem.html -
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"halt"_fix_halt.html - terminate a dynamics run or minimization
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"heat"_fix_heat.html - add/subtract momentum-conserving heat
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"imd"_fix_imd.html -
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"indent"_fix_indent.html - impose force due to an indenter
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"latte"_fix_latte.html - wrapper on LATTE density-functional tight-binding code
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"ipi"_fix_ipi.html -
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"langevin"_fix_langevin.html - Langevin temperature control
|
||||
"langevin/drude"_fix_langevin_drude.html -
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"langevin/eff"_fix_langevin_eff.html -
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"langevin/spin"_fix_langevin_spin.html -
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"latte"_fix_latte.html - wrapper on LATTE density-functional tight-binding code
|
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"lb/fluid"_fix_lb_fluid.html -
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"lb/momentum"_fix_lb_momentum.html -
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"lb/pc"_fix_lb_pc.html -
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"lb/rigid/pc/sphere"_fix_lb_rigid_pc_sphere.html -
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"lb/viscous"_fix_lb_viscous.html -
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"lineforce"_fix_lineforce.html - constrain atoms to move in a line
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"manifoldforce"_fix_manifoldforce.html -
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"meso"_fix_meso.html -
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"meso/stationary"_fix_meso_stationary.html -
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"momentum"_fix_momentum.html - zero the linear and/or angular momentum of a group of atoms
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"move"_fix_move.html - move atoms in a prescribed fashion
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"mscg"_fix_mscg.html -
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"msst"_fix_msst.html - multi-scale shock technique (MSST) integration
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"mvv/dpd"_fix_mvv_dpd.html -
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"mvv/edpd"_fix_mvv_dpd.html -
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"mvv/tdpd"_fix_mvv_dpd.html -
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"neb"_fix_neb.html - nudged elastic band (NEB) spring forces
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"nph"_fix_nh.html - constant NPH time integration via Nose/Hoover
|
||||
"nphug"_fix_nphug.html - constant-stress Hugoniostat integration
|
||||
"nph/asphere"_fix_nph_asphere.html - NPH for aspherical particles
|
||||
"nph/body"_fix_nph_body.html -
|
||||
"nph/body"_fix_nve_body.html - NPH for body particles
|
||||
"nph/eff"_fix_nh_eff.html -
|
||||
"nph/sphere"_fix_nph_sphere.html - NPH for spherical particles
|
||||
"nphug"_fix_nphug.html - constant-stress Hugoniostat integration
|
||||
"npt"_fix_nh.html - constant NPT time integration via Nose/Hoover
|
||||
"npt/asphere"_fix_npt_asphere.html - NPT for aspherical particles
|
||||
"npt/body"_fix_npt_body.html -
|
||||
"npt/body"_fix_nve_body.html - NPT for body particles
|
||||
"npt/eff"_fix_nh_eff.html -
|
||||
"npt/sphere"_fix_npt_sphere.html - NPT for spherical particles
|
||||
"npt/uef"_fix_nh_uef.html -
|
||||
"nve"_fix_nve.html - constant NVE time integration
|
||||
"nve/asphere"_fix_nve_asphere.html - NVE for aspherical particles
|
||||
"nve/asphere/noforce"_fix_nve_asphere_noforce.html - NVE for aspherical particles without forces"
|
||||
"nve/awpmd"_fix_nve_awpmd.html -
|
||||
"nve/body"_fix_nve_body.html - NVE for body particles
|
||||
"nve/dot"_fix_nve_dot.html -
|
||||
"nve/dotc/langevin"_fix_nve_dotc_langevin.html -
|
||||
"nve/eff"_fix_nve_eff.html -
|
||||
"nve/limit"_fix_nve_limit.html - NVE with limited step length
|
||||
"nve/line"_fix_nve_line.html - NVE for line segments
|
||||
"nve/manifold/rattle"_fix_nve_manifold_rattle.html -
|
||||
"nve/noforce"_fix_nve_noforce.html - NVE without forces (v only)
|
||||
"nve/sphere"_fix_nve_sphere.html - NVE for spherical particles
|
||||
"nve/spin"_fix_nve_spin.html -
|
||||
"nve/tri"_fix_nve_tri.html - NVE for triangles
|
||||
"nvk"_fix_nvk.html -
|
||||
"nvt"_fix_nh.html - constant NVT time integration via Nose/Hoover
|
||||
"nvt/asphere"_fix_nvt_asphere.html - NVT for aspherical particles
|
||||
"nvt/body"_fix_nve_body.html - NVT for body particles
|
||||
"nvt/body"_fix_nvt_body.html -
|
||||
"nvt/eff"_fix_nh_eff.html -
|
||||
"nvt/manifold/rattle"_fix_nvt_manifold_rattle.html -
|
||||
"nvt/sllod"_fix_nvt_sllod.html - NVT for NEMD with SLLOD equations
|
||||
"nvt/sllod/eff"_fix_nvt_sllod_eff.html -
|
||||
"nvt/sphere"_fix_nvt_sphere.html - NVT for spherical particles
|
||||
"nvt/uef"_fix_nh_uef.html -
|
||||
"oneway"_fix_oneway.html - constrain particles on move in one direction
|
||||
"orient/bcc"_fix_orient.html - add grain boundary migration force for BCC
|
||||
"orient/fcc"_fix_orient.html - add grain boundary migration force for FCC
|
||||
"phonon"_fix_phonon.html -
|
||||
"pimd"_fix_pimd.html -
|
||||
"planeforce"_fix_planeforce.html - constrain atoms to move in a plane
|
||||
"poems"_fix_poems.html - constrain clusters of atoms to move \
|
||||
as coupled rigid bodies
|
||||
"poems"_fix_poems.html - constrain clusters of atoms to move as coupled rigid bodies
|
||||
"pour"_fix_pour.html - pour new atoms/molecules into a granular simulation domain
|
||||
"press/berendsen"_fix_press_berendsen.html - pressure control by \
|
||||
Berendsen barostat
|
||||
"precession/spin"_fix_precession_spin.html -
|
||||
"press/berendsen"_fix_press_berendsen.html - pressure control by Berendsen barostat
|
||||
"print"_fix_print.html - print text and variables during a simulation
|
||||
"property/atom"_fix_property_atom.html - add customized per-atom values
|
||||
"qeq/comb"_fix_qeq_comb.html - charge equilibration for COMB potential \
|
||||
"qeq/dynamic"_fix_qeq.html - charge equilibration via dynamic method \
|
||||
"qeq/fire"_fix_qeq.html - charge equilibration via FIRE minimizer \
|
||||
"qeq/point"_fix_qeq.html - charge equilibration via point method \
|
||||
"qeq/shielded"_fix_qeq.html - charge equilibration via shielded method \
|
||||
"qeq/slater"_fix_qeq.html - charge equilibration via Slater method \
|
||||
"python/invoke"_fix_python_invoke.html -
|
||||
"python/move"_fix_python_move.html -
|
||||
"qbmsst"_fix_qbmsst.html -
|
||||
"qeq/comb"_fix_qeq_comb.html - charge equilibration for COMB potential
|
||||
"qeq/dynamic"_fix_qeq.html - charge equilibration via dynamic method
|
||||
"qeq/fire"_fix_qeq.html - charge equilibration via FIRE minimizer
|
||||
"qeq/point"_fix_qeq.html - charge equilibration via point method
|
||||
"qeq/reax"_fix_qeq_reax.html -
|
||||
"qeq/shielded"_fix_qeq.html - charge equilibration via shielded method
|
||||
"qeq/slater"_fix_qeq.html - charge equilibration via Slater method
|
||||
"qmmm"_fix_qmmm.html -
|
||||
"qtb"_fix_qtb.html -
|
||||
"rattle"_fix_shake.html - RATTLE constraints on bonds and/or angles
|
||||
"reax/bonds"_fix_reax_bonds.html - write out ReaxFF bond information \
|
||||
"recenter"_fix_recenter.html - constrain the center-of-mass position \
|
||||
of a group of atoms
|
||||
"reax/bonds"_fix_reax_bonds.html - write out ReaxFF bond information
|
||||
"reax/c/bonds"_fix_reax_bonds.html -
|
||||
"reax/c/species"_fix_reaxc_species.html -
|
||||
"recenter"_fix_recenter.html - constrain the center-of-mass position of a group of atoms
|
||||
"restrain"_fix_restrain.html - constrain a bond, angle, dihedral
|
||||
"rigid"_fix_rigid.html - constrain one or more clusters of atoms to \
|
||||
move as a rigid body with NVE integration
|
||||
"rigid/nph"_fix_rigid.html - constrain one or more clusters of atoms to \
|
||||
move as a rigid body with NPH integration
|
||||
"rigid/npt"_fix_rigid.html - constrain one or more clusters of atoms to \
|
||||
move as a rigid body with NPT integration
|
||||
"rigid/nve"_fix_rigid.html - constrain one or more clusters of atoms to \
|
||||
move as a rigid body with alternate NVE integration
|
||||
"rigid/nvt"_fix_rigid.html - constrain one or more clusters of atoms to \
|
||||
move as a rigid body with NVT integration
|
||||
"rigid/small"_fix_rigid.html - constrain many small clusters of atoms to \
|
||||
move as a rigid body with NVE integration
|
||||
"rigid/small/nph"_fix_rigid.html - constrain many small clusters of atoms to \
|
||||
move as a rigid body with NPH integration
|
||||
"rigid/small/npt"_fix_rigid.html - constrain many small clusters of atoms to \
|
||||
move as a rigid body with NPT integration
|
||||
"rigid/small/nve"_fix_rigid.html - constrain many small clusters of atoms to \
|
||||
move as a rigid body with alternate NVE integration
|
||||
"rigid/small/nvt"_fix_rigid.html - constrain many small clusters of atoms to \
|
||||
move as a rigid body with NVT integration
|
||||
"rhok"_fix_rhok.html -
|
||||
"rigid"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NVE integration
|
||||
"rigid/nph"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NPH integration
|
||||
"rigid/nph/small"_fix_rigid.html -
|
||||
"rigid/npt"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NPT integration
|
||||
"rigid/npt/small"_fix_rigid.html -
|
||||
"rigid/nve"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with alternate NVE integration
|
||||
"rigid/nve/small"_fix_rigid.html -
|
||||
"rigid/nvt"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NVT integration
|
||||
"rigid/nvt/small"_fix_rigid.html -
|
||||
"rigid/small"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NVE integration
|
||||
"rigid/small/nph"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NPH integration
|
||||
"rigid/small/npt"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NPT integration
|
||||
"rigid/small/nve"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with alternate NVE integration
|
||||
"rigid/small/nvt"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NVT integration
|
||||
"rx"_fix_rx.html -
|
||||
"saed/vtk"_fix_saed_vtk.html -
|
||||
"setforce"_fix_setforce.html - set the force on each atom
|
||||
"shake"_fix_shake.html - SHAKE constraints on bonds and/or angles
|
||||
"shardlow"_fix_shardlow.html -
|
||||
"smd"_fix_smd.html -
|
||||
"smd/adjust_dt"_fix_smd_adjust_dt.html -
|
||||
"smd/integrate_tlsph"_fix_smd_integrate_tlsph.html -
|
||||
"smd/integrate_ulsph"_fix_smd_integrate_ulsph.html -
|
||||
"smd/move_tri_surf"_fix_smd_move_triangulated_surface.html -
|
||||
"smd/setvel"_fix_smd_setvel.html -
|
||||
"smd/wall_surface"_fix_smd_wall_surface.html -
|
||||
"spring"_fix_spring.html - apply harmonic spring force to group of atoms
|
||||
"spring/chunk"_fix_spring_chunk.html - apply harmonic spring force to each chunk of atoms
|
||||
"spring/rg"_fix_spring_rg.html - spring on radius of gyration of \
|
||||
group of atoms
|
||||
"spring/rg"_fix_spring_rg.html - spring on radius of gyration of group of atoms
|
||||
"spring/self"_fix_spring_self.html - spring from each atom to its origin
|
||||
"srd"_fix_srd.html - stochastic rotation dynamics (SRD)
|
||||
"store/force"_fix_store_force.html - store force on each atom
|
||||
"store/state"_fix_store_state.html - store attributes for each atom
|
||||
"temp/berendsen"_fix_temp_berendsen.html - temperature control by \
|
||||
Berendsen thermostat
|
||||
"tdpd/source"_fix_dpd_source.html -
|
||||
"temp/berendsen"_fix_temp_berendsen.html - temperature control by Berendsen thermostat
|
||||
"temp/csld"_fix_temp_csvr.html - canonical sampling thermostat with Langevin dynamics
|
||||
"temp/csvr"_fix_temp_csvr.html - canonical sampling thermostat with Hamiltonian dynamics
|
||||
"temp/rescale"_fix_temp_rescale.html - temperature control by \
|
||||
velocity rescaling
|
||||
"temp/rescale"_fix_temp_rescale.html - temperature control by velocity rescaling
|
||||
"temp/rescale/eff"_fix_temp_rescale_eff.html -
|
||||
"tfmc"_fix_tfmc.html - perform force-bias Monte Carlo with time-stamped method
|
||||
"thermal/conductivity"_fix_thermal_conductivity.html - Muller-Plathe kinetic energy exchange for \
|
||||
thermal conductivity calculation
|
||||
"thermal/conductivity"_fix_thermal_conductivity.html - Muller-Plathe kinetic energy exchange for thermal conductivity calculation
|
||||
"ti/spring"_fix_ti_spring.html -
|
||||
"tmd"_fix_tmd.html - guide a group of atoms to a new configuration
|
||||
"ttm"_fix_ttm.html - two-temperature model for electronic/atomic coupling
|
||||
"ttm/mod"_fix_ttm.html -
|
||||
"tune/kspace"_fix_tune_kspace.html - auto-tune KSpace parameters
|
||||
"vector"_fix_vector.html - accumulate a global vector every N timesteps
|
||||
"viscosity"_fix_viscosity.html - Muller-Plathe momentum exchange for \
|
||||
viscosity calculation
|
||||
"viscosity"_fix_viscosity.html - Muller-Plathe momentum exchange for viscosity calculation
|
||||
"viscous"_fix_viscous.html - viscous damping for granular simulations
|
||||
"wall/body/polygon"_fix_wall_body_polygon.html -
|
||||
"wall/body/polyhedron"_fix_wall_body_polyhedron.html -
|
||||
"wall/colloid"_fix_wall.html - Lennard-Jones wall interacting with finite-size particles
|
||||
"wall/ees"_fix_wall_ees.html -
|
||||
"wall/gran"_fix_wall_gran.html - frictional wall(s) for granular simulations
|
||||
"wall/gran/region"_fix_wall_gran_region.html -
|
||||
"wall/harmonic"_fix_wall.html - harmonic spring wall
|
||||
"wall/lj1043"_fix_wall.html - Lennard-Jones 10-4-3 wall
|
||||
"wall/lj126"_fix_wall.html - Lennard-Jones 12-6 wall
|
||||
@ -304,6 +379,7 @@ accelerated styles exist.
|
||||
"wall/piston"_fix_wall_piston.html - moving reflective piston wall
|
||||
"wall/reflect"_fix_wall_reflect.html - reflecting wall(s)
|
||||
"wall/region"_fix_wall_region.html - use region surface as wall
|
||||
"wall/region/ees"_fix_wall_ees.html -
|
||||
"wall/srd"_fix_wall_srd.html - slip/no-slip wall for SRD particles :ul
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
@ -69,8 +69,13 @@ doc page.
|
||||
"hybrid"_improper_hybrid.html - define multiple styles of improper interactions :ul
|
||||
|
||||
"class2"_improper_class2.html - COMPASS (class 2) improper
|
||||
"cossq"_improper_cossq.html -
|
||||
"cvff"_improper_cvff.html - CVFF improper
|
||||
"distance"_improper_distance.html -
|
||||
"fourier"_improper_fourier.html -
|
||||
"harmonic"_improper_harmonic.html - harmonic improper
|
||||
"inversion/harmonic"_improper_inversion_harmonic.html -
|
||||
"ring"_improper_ring.html -
|
||||
"umbrella"_improper_umbrella.html - DREIDING improper :ul
|
||||
|
||||
:line
|
||||
|
||||
@ -6,52 +6,69 @@
|
||||
|
||||
:line
|
||||
|
||||
pair_style born/coul/dsf/cs command :h3
|
||||
pair_style born/coul/long/cs command :h3
|
||||
pair_style born/coul/long/cs/gpu command :h3
|
||||
pair_style buck/coul/long/cs command :h3
|
||||
pair_style born/coul/dsf/cs command :h3
|
||||
pair_style born/coul/wolf/cs command :h3
|
||||
pair_style born/coul/wolf/cs/gpu command :h3
|
||||
pair_style buck/coul/long/cs command :h3
|
||||
pair_style coul/long/cs command :h3
|
||||
pair_style coul/long/cs/gpu command :h3
|
||||
pair_style coul/wolf/cs command :h3
|
||||
pair_style lj/cut/coul/long/cs command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
pair_style style args :pre
|
||||
|
||||
style = {born/coul/long/cs} or {buck/coul/long/cs} or {born/coul/dsf/cs} or {born/coul/wolf/cs}
|
||||
style = {born/coul/dsf/cs} or {born/coul/long/cs} or {born/coul/wolf/cs} or {buck/coul/long/cs} or {coul/long/cs} or {coul/wolf/cs} or {lj/cut/coul/long/cs}
|
||||
args = list of arguments for a particular style :ul
|
||||
{born/coul/long/cs} args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
{buck/coul/long/cs} args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
{born/coul/dsf/cs} args = alpha cutoff (cutoff2)
|
||||
alpha = damping parameter (inverse distance units)
|
||||
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (distance units) :pre
|
||||
cutoff2 = global cutoff for Coulombic (distance units)
|
||||
{born/coul/long/cs} args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
{born/coul/wolf/cs} args = alpha cutoff (cutoff2)
|
||||
alpha = damping parameter (inverse distance units)
|
||||
cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
{buck/coul/long/cs} args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
{coul/long} args = cutoff
|
||||
cutoff = global cutoff for Coulombic (distance units)
|
||||
{coul/wolf} args = alpha cutoff
|
||||
alpha = damping parameter (inverse distance units)
|
||||
cutoff = global cutoff for Coulombic (distance units)
|
||||
{lj/cut/coul/long/cs} args = cutoff (cutoff2)
|
||||
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units) :pre
|
||||
|
||||
[Examples:]
|
||||
|
||||
pair_style born/coul/dsf/cs 0.1 10.0 12.0
|
||||
pair_coeff * * 0.0 1.00 0.00 0.00 0.00
|
||||
pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre
|
||||
|
||||
pair_style born/coul/long/cs 10.0 8.0
|
||||
pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 :pre
|
||||
|
||||
pair_style born/coul/wolf/cs 0.25 10.0 12.0
|
||||
pair_coeff * * 0.0 1.00 0.00 0.00 0.00
|
||||
pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre
|
||||
|
||||
pair_style buck/coul/long/cs 10.0
|
||||
pair_style buck/coul/long/cs 10.0 8.0
|
||||
pair_coeff * * 100.0 1.5 200.0
|
||||
pair_coeff 1 1 100.0 1.5 200.0 9.0 :pre
|
||||
|
||||
pair_style born/coul/dsf/cs 0.1 10.0 12.0
|
||||
pair_coeff * * 0.0 1.00 0.00 0.00 0.00
|
||||
pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre
|
||||
pair_style coul/long/cs 10.0
|
||||
pair_coeff * * :pre
|
||||
|
||||
pair_style born/coul/wolf/cs 0.25 10.0 12.0
|
||||
pair_coeff * * 0.0 1.00 0.00 0.00 0.00
|
||||
pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre
|
||||
pair_style coul/wolf/cs 0.2 9.0
|
||||
pair_coeff * * :pre
|
||||
|
||||
pair_style lj/cut/coul/long/cs 10.0
|
||||
pair_style lj/cut/coul/long/cs 10.0 8.0
|
||||
@ -65,16 +82,28 @@ core/shell model of "(Mitchell and Finchham)"_#MitchellFinchham2. See
|
||||
the "Howto coreshell"_Howto_coreshell.html doc page for an overview of
|
||||
the model as implemented in LAMMPS.
|
||||
|
||||
The styles with a {coul/long} term are identical to the "pair_style
|
||||
born/coul/long"_pair_born.html and "pair_style
|
||||
buck/coul/long"_pair_buck.html styles, except they correctly treat the
|
||||
special case where the distance between two charged core and shell
|
||||
atoms in the same core/shell pair approach r = 0.0. This needs
|
||||
special treatment when a long-range solver for Coulombic interactions
|
||||
is also used, i.e. via the "kspace_style"_kspace_style.html command.
|
||||
All the styles are identical to the corresponding pair style without
|
||||
the "/cs" in the name:
|
||||
|
||||
More specifically, the short-range Coulomb interaction between a core
|
||||
and its shell should be turned off using the
|
||||
"pair_style born/coul/dsf"_pair_born.html
|
||||
"pair_style born/coul/long"_pair_born.html
|
||||
"pair_style born/coul/wolf"_pair_born.html
|
||||
"pair_style buck/coul/long"_pair_buck.html
|
||||
"pair_style coul/long"_pair_coul.html
|
||||
"pair_style coul/wolf"_pair_coul.html
|
||||
"pair_style lj/cut/coul/long"_pair_lj.html :ul
|
||||
|
||||
except that they correctly treat the special case where the distance
|
||||
between two charged core and shell atoms in the same core/shell pair
|
||||
approach r = 0.0.
|
||||
|
||||
Styles with a "/long" in the name are used with a long-range solver
|
||||
for Coulombic interactions via the "kspace_style"_kspace_style.html
|
||||
command. They require special treatment of the short-range Coulombic
|
||||
interactions within the cor/shell model.
|
||||
|
||||
Specifically, the short-range Coulomb interaction between a core and
|
||||
its shell should be turned off using the
|
||||
"special_bonds"_special_bonds.html command by setting the 1-2 weight
|
||||
to 0.0, which works because the core and shell atoms are bonded to
|
||||
each other. This induces a long-range correction approximation which
|
||||
@ -89,26 +118,10 @@ where C is an energy-conversion constant, Qi and Qj are the charges on
|
||||
the core and shell, epsilon is the dielectric constant and r_min is the
|
||||
minimal distance.
|
||||
|
||||
The pair style {born/coul/dsf/cs} is identical to the
|
||||
"pair_style born/coul/dsf"_pair_born.html style, which uses
|
||||
the damped shifted force model as in "coul/dsf"_pair_coul.html
|
||||
to compute the Coulomb contribution. This approach does not require
|
||||
a long-range solver, thus the only correction is the addition of a
|
||||
minimal distance to avoid the possible r = 0.0 case for a
|
||||
core/shell pair.
|
||||
|
||||
The pair style {born/coul/wolf/cs} is identical to the
|
||||
"pair_style born/coul/wolf"_pair_born.html style, which uses
|
||||
the Wolf summation as in "coul/wolf"_pair_coul.html to compute
|
||||
the Coulomb contribution. This approach does not require
|
||||
a long-range solver, thus the only correction is the addition of a
|
||||
minimal distance to avoid the possible r = 0.0 case for a
|
||||
core/shell pair.
|
||||
|
||||
Style {lj/cut/coul/long/cs} is identical to {lj/cut/coul/long} except
|
||||
that a term is added for the "core/shell model"_Howto_coreshell.html
|
||||
to allow charges on core and shell particles to be separated by r =
|
||||
0.0.
|
||||
For styles that are not used with a long-range solver, i.e. those with
|
||||
"/dsf" or "/wolf" in the name, the only correction is the addition of
|
||||
a minimal distance to avoid the possible r = 0.0 case for a core/shell
|
||||
pair.
|
||||
|
||||
:line
|
||||
|
||||
|
||||
@ -101,17 +101,25 @@ pair"_Commands_pair.html doc page are followed by one or more of
|
||||
"zero"_pair_zero.html - neighbor list but no interactions :ul
|
||||
|
||||
"adp"_pair_adp.html - angular dependent potential (ADP) of Mishin
|
||||
"agni"_pair_agni.html -
|
||||
"airebo"_pair_airebo.html - AIREBO potential of Stuart
|
||||
"airebo/morse"_pair_airebo.html - AIREBO with Morse instead of LJ
|
||||
"atm"_pair_atm.html - Axilrod-Teller-Muto potential
|
||||
"awpmd/cut"_pair_awpmd.html -
|
||||
"beck"_pair_beck.html - Beck potential
|
||||
"body/nparticle"_pair_body_nparticle.html - interactions between body particles
|
||||
"body/rounded/polygon"_pair_body_rounded_polygon.html -
|
||||
"body/rounded/polyhedron"_pair_body_rounded_polyhedron.html -
|
||||
"bop"_pair_bop.html - BOP potential of Pettifor
|
||||
"born"_pair_born.html - Born-Mayer-Huggins potential
|
||||
"born/coul/dsf"_pair_born.html -
|
||||
"born/coul/dsf/cs"_pair_cs.html -
|
||||
"born/coul/long"_pair_born.html - Born-Mayer-Huggins with long-range Coulombics
|
||||
"born/coul/long/cs"_pair_cs.html -
|
||||
"born/coul/long/cs"_pair_cs.html - Born-Mayer-Huggins with long-range Coulombics and core/shell
|
||||
"born/coul/msm"_pair_born.html - Born-Mayer-Huggins with long-range MSM Coulombics
|
||||
"born/coul/wolf"_pair_born.html - Born-Mayer-Huggins with Coulombics via Wolf potential
|
||||
"born/coul/wolf/cs"_pair_cs.html -
|
||||
"brownian"_pair_brownian.html - Brownian potential for Fast Lubrication Dynamics
|
||||
"brownian/poly"_pair_brownian.html - Brownian potential for Fast Lubrication Dynamics with polydispersity
|
||||
"buck"_pair_buck.html - Buckingham potential
|
||||
@ -120,61 +128,102 @@ pair"_Commands_pair.html doc page are followed by one or more of
|
||||
"buck/coul/long/cs"_pair_cs.html - Buckingham with long-range Coulombics and core/shell
|
||||
"buck/coul/msm"_pair_buck.html - Buckingham long-range MSM Coulombics
|
||||
"buck/long/coul/long"_pair_buck_long.html - long-range Buckingham with long-range Coulombics
|
||||
"buck/mdf"_pair_mdf.html -
|
||||
"buck6d/coul/gauss/dsf"_pair_buck6d_coul_gauss.html -
|
||||
"buck6d/coul/gauss/dsf"_pair_buck6d_coul_gauss.html -
|
||||
"buck6d/coul/gauss/long"_pair_buck6d_coul_gauss.html -
|
||||
"buck6d/coul/gauss/long"_pair_buck6d_coul_gauss.html -
|
||||
"colloid"_pair_colloid.html - integrated colloidal potential
|
||||
"comb"_pair_comb.html - charge-optimized many-body (COMB) potential
|
||||
"comb3"_pair_comb.html - charge-optimized many-body (COMB3) potential
|
||||
"coul/cut"_pair_coul.html - cutoff Coulombic potential
|
||||
"coul/cut/soft"_pair_lj_soft.html -
|
||||
"coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening
|
||||
"coul/diel"_pair_coul_diel.html -
|
||||
"coul/dsf"_pair_coul.html - Coulombics via damped shifted forces
|
||||
"coul/long"_pair_coul.html - long-range Coulombic potential
|
||||
"coul/long/cs"_pair_cs.html - long-range Coulombic potential and core/shell
|
||||
"coul/long/soft"_pair_lj_soft.html -
|
||||
"coul/msm"_pair_coul.html - long-range MSM Coulombics
|
||||
"coul/shield"_pair_coul_shield.html -
|
||||
"coul/streitz"_pair_coul.html - Coulombics via Streitz/Mintmire Slater orbitals
|
||||
"coul/wolf"_pair_coul.html - Coulombics via Wolf potential
|
||||
"coul/wolf/cs"_pair_cs.html - ditto with core/shell adjustments
|
||||
"dpd"_pair_dpd.html - dissipative particle dynamics (DPD)
|
||||
"dpd/fdt"_pair_dpd_fdt.html -
|
||||
"dpd/fdt/energy"_pair_dpd_fdt.html -
|
||||
"dpd/tstat"_pair_dpd.html - DPD thermostatting
|
||||
"dsmc"_pair_dsmc.html - Direct Simulation Monte Carlo (DSMC)
|
||||
"eam"_pair_eam.html - embedded atom method (EAM)
|
||||
"eam/alloy"_pair_eam.html - alloy EAM
|
||||
"eam/cd"_pair_eam.html -
|
||||
"eam/cd/old"_pair_eam.html -
|
||||
"eam/fs"_pair_eam.html - Finnis-Sinclair EAM
|
||||
"edip"_pair_edip.html -
|
||||
"edip/multi"_pair_edip.html -
|
||||
"edpd"_pair_meso.html -
|
||||
"eff/cut"_pair_eff.html -
|
||||
"eim"_pair_eim.html - embedded ion method (EIM)
|
||||
"exp6/rx"_pair_exp6_rx.html -
|
||||
"extep"_pair_extep.html -
|
||||
"gauss"_pair_gauss.html - Gaussian potential
|
||||
"gauss/cut"_pair_gauss.html -
|
||||
"gayberne"_pair_gayberne.html - Gay-Berne ellipsoidal potential
|
||||
"gran/hertz/history"_pair_gran.html - granular potential with Hertzian interactions
|
||||
"gran/hooke"_pair_gran.html - granular potential with history effects
|
||||
"gran/hooke/history"_pair_gran.html - granular potential without history effects
|
||||
"gw"_pair_gw.html -
|
||||
"gw/zbl"_pair_gw.html -
|
||||
"hbond/dreiding/lj"_pair_hbond_dreiding.html - DREIDING hydrogen bonding LJ potential
|
||||
"hbond/dreiding/morse"_pair_hbond_dreiding.html - DREIDING hydrogen bonding Morse potential
|
||||
"ilp/graphene/hbn"_pair_ilp_graphene_hbn.html -
|
||||
"kim"_pair_kim.html - interface to potentials provided by KIM project
|
||||
"kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html -
|
||||
"kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html -
|
||||
"lcbop"_pair_lcbop.html - long-range bond-order potential (LCBOP)
|
||||
"lennard/mdf"_pair_mdf.html -
|
||||
"line/lj"_pair_line_lj.html - LJ potential between line segments
|
||||
"list"_pair_list.html -
|
||||
"lj/charmm/coul/charmm"_pair_charmm.html - CHARMM potential with cutoff Coulomb
|
||||
"lj/charmm/coul/charmm/implicit"_pair_charmm.html - CHARMM for implicit solvent
|
||||
"lj/charmm/coul/long"_pair_charmm.html - CHARMM with long-range Coulomb
|
||||
"lj/charmm/coul/long/soft"_pair_lj_soft.html -
|
||||
"lj/charmm/coul/msm"_pair_charmm.html - CHARMM with long-range MSM Coulombics
|
||||
"lj/charmmfsw/coul/charmmfsh"_pair_charmm.html -
|
||||
"lj/charmmfsw/coul/long"_pair_charmm.html -
|
||||
"lj/class2"_pair_class2.html - COMPASS (class 2) force field with no Coulomb
|
||||
"lj/class2/coul/cut"_pair_class2.html - COMPASS with cutoff Coulomb
|
||||
"lj/class2/coul/long"_pair_class2.html - COMPASS with long-range Coulomb
|
||||
"lj/cubic"_pair_lj_cubic.html - LJ with cubic after inflection point
|
||||
"lj/cut"_pair_lj.html - cutoff Lennard-Jones potential with no Coulomb
|
||||
"lj/cut/coul/cut"_pair_lj.html - LJ with cutoff Coulomb
|
||||
"lj/cut/coul/cut/soft"_pair_lj_soft.html -
|
||||
"lj/cut/coul/debye"_pair_lj.html - LJ with Debye screening added to Coulomb
|
||||
"lj/cut/coul/dsf"_pair_lj.html - LJ with Coulombics via damped shifted forces
|
||||
"lj/cut/coul/long"_pair_lj.html - LJ with long-range Coulombics
|
||||
"lj/cut/coul/long/cs"_pair_lj.html - LJ with long-range Coulombics and core/shell
|
||||
"lj/cut/coul/long/cs"_pair_cs.html - ditto with core/shell adjustments
|
||||
"lj/cut/coul/long/soft"_pair_lj_soft.html -
|
||||
"lj/cut/coul/msm"_pair_lj.html - LJ with long-range MSM Coulombics
|
||||
"lj/cut/coul/wolf"_pair_lj.html -
|
||||
"lj/cut/dipole/cut"_pair_dipole.html - point dipoles with cutoff
|
||||
"lj/cut/dipole/long"_pair_dipole.html - point dipoles with long-range Ewald
|
||||
"lj/cut/soft"_pair_lj_soft.html -
|
||||
"lj/cut/thole/long"_pair_thole.html -
|
||||
"lj/cut/tip4p/cut"_pair_lj.html - LJ with cutoff Coulomb for TIP4P water
|
||||
"lj/cut/tip4p/long"_pair_lj.html - LJ with long-range Coulomb for TIP4P water
|
||||
"lj/cut/tip4p/long/soft"_pair_lj_soft.html -
|
||||
"lj/expand"_pair_lj_expand.html - Lennard-Jones for variable size particles
|
||||
"lj/expand/coul/long"_pair_lj_expand.html -
|
||||
"lj/gromacs"_pair_gromacs.html - GROMACS-style Lennard-Jones potential
|
||||
"lj/gromacs/coul/gromacs"_pair_gromacs.html - GROMACS-style LJ and Coulombic potential
|
||||
"lj/long/coul/long"_pair_lj_long.html - long-range LJ and long-range Coulombics
|
||||
"lj/long/dipole/long"_pair_dipole.html - long-range LJ and long-range point dipoles
|
||||
"lj/long/tip4p/long"_pair_lj_long.html - long-range LJ and long-range Coulomb for TIP4P water
|
||||
"lj/mdf"_pair_mdf.html -
|
||||
"lj/sdk"_pair_sdk.html -
|
||||
"lj/sdk/coul/long"_pair_sdk.html -
|
||||
"lj/sdk/coul/msm"_pair_sdk.html -
|
||||
"lj/sf/dipole/sf"_pair_dipole.html -
|
||||
"lj/smooth"_pair_lj_smooth.html - smoothed Lennard-Jones potential
|
||||
"lj/smooth/linear"_pair_lj_smooth_linear.html - linear smoothed Lennard-Jones potential
|
||||
"lj96/cut"_pair_lj96.html - Lennard-Jones 9/6 potential
|
||||
@ -182,32 +231,81 @@ pair"_Commands_pair.html doc page are followed by one or more of
|
||||
"lubricate/poly"_pair_lubricate.html - hydrodynamic lubrication forces with polydispersity
|
||||
"lubricateU"_pair_lubricateU.html - hydrodynamic lubrication forces for Fast Lubrication Dynamics
|
||||
"lubricateU/poly"_pair_lubricateU.html - hydrodynamic lubrication forces for Fast Lubrication with polydispersity
|
||||
"mdpd"_pair_meso.html -
|
||||
"mdpd/rhosum"_pair_meso.html -
|
||||
"meam"_pair_meam.html - modified embedded atom method (MEAM)
|
||||
"meam/c"_pair_meam.html -
|
||||
"meam/spline"_pair_meam_spline.html -
|
||||
"meam/sw/spline"_pair_meam_sw_spline.html -
|
||||
"mgpt"_pair_mgpt.html -
|
||||
"mie/cut"_pair_mie.html - Mie potential
|
||||
"momb"_pair_momb.html -
|
||||
"morse"_pair_morse.html - Morse potential
|
||||
"morse/smooth/linear"_pair_morse.html -
|
||||
"morse/soft"_pair_morse.html -
|
||||
"multi/lucy"_pair_multi_lucy.html -
|
||||
"multi/lucy/rx"_pair_multi_lucy_rx.html -
|
||||
"nb3b/harmonic"_pair_nb3b_harmonic.html - nonbonded 3-body harmonic potential
|
||||
"nm/cut"_pair_nm.html - N-M potential
|
||||
"nm/cut/coul/cut"_pair_nm.html - N-M potential with cutoff Coulomb
|
||||
"nm/cut/coul/long"_pair_nm.html - N-M potential with long-range Coulombics
|
||||
"oxdna/coaxstk"_pair_oxdna.html -
|
||||
"oxdna/excv"_pair_oxdna.html -
|
||||
"oxdna/hbond"_pair_oxdna.html -
|
||||
"oxdna/stk"_pair_oxdna.html -
|
||||
"oxdna/xstk"_pair_oxdna.html -
|
||||
"oxdna2/coaxstk"_pair_oxdna2.html -
|
||||
"oxdna2/dh"_pair_oxdna2.html -
|
||||
"oxdna2/excv"_pair_oxdna2.html -
|
||||
"oxdna2/hbond"_pair_oxdna2.html -
|
||||
"oxdna2/stk"_pair_oxdna2.html -
|
||||
"oxdna2/xstk"_pair_oxdna2.html -
|
||||
"peri/eps"_pair_peri.html - peridynamic EPS potential
|
||||
"peri/lps"_pair_peri.html - peridynamic LPS potential
|
||||
"peri/pmb"_pair_peri.html - peridynamic PMB potential
|
||||
"peri/ves"_pair_peri.html - peridynamic VES potential
|
||||
"polymorphic"_pair_polymorphic.html - polymorphic 3-body potential
|
||||
"python"_pair_python.html -
|
||||
"quip"_pair_quip.html -
|
||||
"reax"_pair_reax.html - ReaxFF potential
|
||||
"reax/c"_pair_reaxc.html -
|
||||
"rebo"_pair_airebo.html - 2nd generation REBO potential of Brenner
|
||||
"resquared"_pair_resquared.html - Everaers RE-Squared ellipsoidal potential
|
||||
"smd/hertz"_pair_smd_hertz.html -
|
||||
"smd/tlsph"_pair_smd_tlsph.html -
|
||||
"smd/tri_surface"_pair_smd_triangulated_surface.html -
|
||||
"smd/ulsph"_pair_smd_ulsph.html -
|
||||
"smtbq"_pair_smtbq.html -
|
||||
"snap"_pair_snap.html - SNAP quantum-accurate potential
|
||||
"soft"_pair_soft.html - Soft (cosine) potential
|
||||
"sph/heatconduction"_pair_sph_heatconduction.html -
|
||||
"sph/idealgas"_pair_sph_idealgas.html -
|
||||
"sph/lj"_pair_sph_lj.html -
|
||||
"sph/rhosum"_pair_sph_rhosum.html -
|
||||
"sph/taitwater"_pair_sph_taitwater.html -
|
||||
"sph/taitwater/morris"_pair_sph_taitwater_morris.html -
|
||||
"spin/dmi"_pair_spin_dmi.html -
|
||||
"spin/exchange"_pair_spin_exchange.html -
|
||||
"spin/magelec"_pair_spin_magelec.html -
|
||||
"spin/neel"_pair_spin_neel.html -
|
||||
"srp"_pair_srp.html -
|
||||
"sw"_pair_sw.html - Stillinger-Weber 3-body potential
|
||||
"table"_pair_table.html - tabulated pair potential
|
||||
"table/rx"_pair_table_rx.html -
|
||||
"tdpd"_pair_meso.html -
|
||||
"tersoff"_pair_tersoff.html - Tersoff 3-body potential
|
||||
"tersoff/mod"_pair_tersoff_mod.html - modified Tersoff 3-body potential
|
||||
"tersoff/mod/c"_pair_tersoff_mod.html -
|
||||
"tersoff/table"_pair_tersoff.html -
|
||||
"tersoff/zbl"_pair_tersoff_zbl.html - Tersoff/ZBL 3-body potential
|
||||
"thole"_pair_thole.html -
|
||||
"tip4p/cut"_pair_coul.html - Coulomb for TIP4P water w/out LJ
|
||||
"tip4p/long"_pair_coul.html - long-range Coulombics for TIP4P water w/out LJ
|
||||
"tip4p/long/soft"_pair_lj_soft.html -
|
||||
"tri/lj"_pair_tri_lj.html - LJ potential between triangles
|
||||
"ufm"_pair_ufm.html -
|
||||
"vashishta"_pair_vashishta.html - Vashishta 2-body and 3-body potential
|
||||
"vashishta/table"_pair_vashishta.html -
|
||||
"yukawa"_pair_yukawa.html - Yukawa potential
|
||||
"yukawa/colloid"_pair_yukawa_colloid.html - screened Yukawa potential for finite-size particles
|
||||
"zbl"_pair_zbl.html - Ziegler-Biersack-Littmark potential :ul
|
||||
|
||||
Reference in New Issue
Block a user