mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9348 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
b648f55b2d
commit
647d4fe626
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@ -344,13 +344,13 @@ of each style or click on the style itself for a full description:
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<TR ALIGN="center"><TD ><A HREF = "fix_drag.html">drag</A></TD><TD ><A HREF = "fix_dt_reset.html">dt/reset</A></TD><TD ><A HREF = "fix_efield.html">efield</A></TD><TD ><A HREF = "fix_enforce2d.html">enforce2d</A></TD><TD ><A HREF = "fix_evaporate.html">evaporate</A></TD><TD ><A HREF = "fix_external.html">external</A></TD><TD ><A HREF = "fix_freeze.html">freeze</A></TD><TD ><A HREF = "fix_gcmc.html">gcmc</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_gravity.html">gravity</A></TD><TD ><A HREF = "fix_heat.html">heat</A></TD><TD ><A HREF = "fix_indent.html">indent</A></TD><TD ><A HREF = "fix_langevin.html">langevin</A></TD><TD ><A HREF = "fix_lineforce.html">lineforce</A></TD><TD ><A HREF = "fix_momentum.html">momentum</A></TD><TD ><A HREF = "fix_move.html">move</A></TD><TD ><A HREF = "fix_msst.html">msst</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_neb.html">neb</A></TD><TD ><A HREF = "fix_nh.html">nph</A></TD><TD ><A HREF = "fix_nphug.html">nphug</A></TD><TD ><A HREF = "fix_nph_asphere.html">nph/asphere</A></TD><TD ><A HREF = "fix_nph_sphere.html">nph/sphere</A></TD><TD ><A HREF = "fix_nh.html">npt</A></TD><TD ><A HREF = "fix_npt_asphere.html">npt/asphere</A></TD><TD ><A HREF = "fix_npt_sphere.html">npt/sphere</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_nve.html">nve</A></TD><TD ><A HREF = "fix_nve_asphere.html">nve/asphere</A></TD><TD ><A HREF = "fix_nve_asphere_noforce.html">nve/asphere/noforce</A></TD><TD ><A HREF = "fix_nve_limit.html">nve/limit</A></TD><TD ><A HREF = "fix_nve_line.html">nve/line</A></TD><TD ><A HREF = "fix_nve_noforce.html">nve/noforce</A></TD><TD ><A HREF = "fix_nve_sphere.html">nve/sphere</A></TD><TD ><A HREF = "fix_nve_tri.html">nve/tri</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_nh.html">nvt</A></TD><TD ><A HREF = "fix_nvt_asphere.html">nvt/asphere</A></TD><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod</A></TD><TD ><A HREF = "fix_nvt_sphere.html">nvt/sphere</A></TD><TD ><A HREF = "fix_orient_fcc.html">orient/fcc</A></TD><TD ><A HREF = "fix_planeforce.html">planeforce</A></TD><TD ><A HREF = "fix_poems.html">poems</A></TD><TD ><A HREF = "fix_pour.html">pour</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_press_berendsen.html">press/berendsen</A></TD><TD ><A HREF = "fix_print.html">print</A></TD><TD ><A HREF = "fix_qeq_comb.html">qeq/comb</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_restrain.html">restrain</A></TD><TD ><A HREF = "fix_rigid.html">rigid</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nph</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/npt</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt</A></TD><TD ><A HREF = "fix_setforce.html">setforce</A></TD><TD ><A HREF = "fix_shake.html">shake</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_srd.html">srd</A></TD><TD ><A HREF = "fix_store_force.html">store/force</A></TD><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale</A></TD><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_ttm.html">ttm</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD><TD ><A HREF = "fix_wall_srd.html">wall/srd</A>
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<TR ALIGN="center"><TD ><A HREF = "fix_nve.html">nve</A></TD><TD ><A HREF = "fix_nve_asphere.html">nve/asphere</A></TD><TD ><A HREF = "fix_nve_asphere_noforce.html">nve/asphere/noforce</A></TD><TD ><A HREF = "fix_nve_body.html">nve/body</A></TD><TD ><A HREF = "fix_nve_limit.html">nve/limit</A></TD><TD ><A HREF = "fix_nve_line.html">nve/line</A></TD><TD ><A HREF = "fix_nve_noforce.html">nve/noforce</A></TD><TD ><A HREF = "fix_nve_sphere.html">nve/sphere</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_nve_tri.html">nve/tri</A></TD><TD ><A HREF = "fix_nh.html">nvt</A></TD><TD ><A HREF = "fix_nvt_asphere.html">nvt/asphere</A></TD><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod</A></TD><TD ><A HREF = "fix_nvt_sphere.html">nvt/sphere</A></TD><TD ><A HREF = "fix_orient_fcc.html">orient/fcc</A></TD><TD ><A HREF = "fix_planeforce.html">planeforce</A></TD><TD ><A HREF = "fix_poems.html">poems</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_pour.html">pour</A></TD><TD ><A HREF = "fix_press_berendsen.html">press/berendsen</A></TD><TD ><A HREF = "fix_print.html">print</A></TD><TD ><A HREF = "fix_qeq_comb.html">qeq/comb</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_restrain.html">restrain</A></TD><TD ><A HREF = "fix_rigid.html">rigid</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/nph</A></TD><TD ><A HREF = "fix_rigid.html">rigid/npt</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt</A></TD><TD ><A HREF = "fix_setforce.html">setforce</A></TD><TD ><A HREF = "fix_shake.html">shake</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD><TD ><A HREF = "fix_srd.html">srd</A></TD><TD ><A HREF = "fix_store_force.html">store/force</A></TD><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale</A></TD><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_ttm.html">ttm</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD><TD ><A HREF = "fix_wall_srd.html">wall/srd</A>
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</TD></TR></TABLE></DIV>
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<P>These are fix styles contributed by users, which can be used if
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@ -381,15 +381,15 @@ package</A>.
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each style or click on the style itself for a full description:
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</P>
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<DIV ALIGN=center><TABLE BORDER=1 >
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<TR ALIGN="center"><TD ><A HREF = "compute_angle_local.html">angle/local</A></TD><TD ><A HREF = "compute_atom_molecule.html">atom/molecule</A></TD><TD ><A HREF = "compute_bond_local.html">bond/local</A></TD><TD ><A HREF = "compute_centro_atom.html">centro/atom</A></TD><TD ><A HREF = "compute_cluster_atom.html">cluster/atom</A></TD><TD ><A HREF = "compute_cna_atom.html">cna/atom</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_com.html">com</A></TD><TD ><A HREF = "compute_com_molecule.html">com/molecule</A></TD><TD ><A HREF = "compute_contact_atom.html">contact/atom</A></TD><TD ><A HREF = "compute_coord_atom.html">coord/atom</A></TD><TD ><A HREF = "compute_damage_atom.html">damage/atom</A></TD><TD ><A HREF = "compute_dihedral_local.html">dihedral/local</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_displace_atom.html">displace/atom</A></TD><TD ><A HREF = "compute_erotate_asphere.html">erotate/asphere</A></TD><TD ><A HREF = "compute_erotate_sphere.html">erotate/sphere</A></TD><TD ><A HREF = "compute_erotate_sphere_atom.html">erotate/sphere/atom</A></TD><TD ><A HREF = "compute_event_displace.html">event/displace</A></TD><TD ><A HREF = "compute_group_group.html">group/group</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_gyration.html">gyration</A></TD><TD ><A HREF = "compute_gyration_molecule.html">gyration/molecule</A></TD><TD ><A HREF = "compute_heat_flux.html">heat/flux</A></TD><TD ><A HREF = "compute_improper_local.html">improper/local</A></TD><TD ><A HREF = "compute_inertia_molecule.html">inertia/molecule</A></TD><TD ><A HREF = "compute_ke.html">ke</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_ke_atom.html">ke/atom</A></TD><TD ><A HREF = "compute_msd.html">msd</A></TD><TD ><A HREF = "compute_msd_molecule.html">msd/molecule</A></TD><TD ><A HREF = "compute_pair.html">pair</A></TD><TD ><A HREF = "compute_pair_local.html">pair/local</A></TD><TD ><A HREF = "compute_pe.html">pe</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure</A></TD><TD ><A HREF = "compute_property_atom.html">property/atom</A></TD><TD ><A HREF = "compute_property_local.html">property/local</A></TD><TD ><A HREF = "compute_property_molecule.html">property/molecule</A></TD><TD ><A HREF = "compute_rdf.html">rdf</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_reduce.html">reduce/region</A></TD><TD ><A HREF = "compute_slice.html">slice</A></TD><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial</A></TD><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A></TD><TD ><A HREF = "compute_ti.html">ti</A></TD><TD ><A HREF = "compute_voronoi_atom.html">voronoi/atom</A>
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<TR ALIGN="center"><TD ><A HREF = "compute_angle_local.html">angle/local</A></TD><TD ><A HREF = "compute_atom_molecule.html">atom/molecule</A></TD><TD ><A HREF = "compute_body_local.html">body/local</A></TD><TD ><A HREF = "compute_bond_local.html">bond/local</A></TD><TD ><A HREF = "compute_centro_atom.html">centro/atom</A></TD><TD ><A HREF = "compute_cluster_atom.html">cluster/atom</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_cna_atom.html">cna/atom</A></TD><TD ><A HREF = "compute_com.html">com</A></TD><TD ><A HREF = "compute_com_molecule.html">com/molecule</A></TD><TD ><A HREF = "compute_contact_atom.html">contact/atom</A></TD><TD ><A HREF = "compute_coord_atom.html">coord/atom</A></TD><TD ><A HREF = "compute_damage_atom.html">damage/atom</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_dihedral_local.html">dihedral/local</A></TD><TD ><A HREF = "compute_displace_atom.html">displace/atom</A></TD><TD ><A HREF = "compute_erotate_asphere.html">erotate/asphere</A></TD><TD ><A HREF = "compute_erotate_sphere.html">erotate/sphere</A></TD><TD ><A HREF = "compute_erotate_sphere_atom.html">erotate/sphere/atom</A></TD><TD ><A HREF = "compute_event_displace.html">event/displace</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_group_group.html">group/group</A></TD><TD ><A HREF = "compute_gyration.html">gyration</A></TD><TD ><A HREF = "compute_gyration_molecule.html">gyration/molecule</A></TD><TD ><A HREF = "compute_heat_flux.html">heat/flux</A></TD><TD ><A HREF = "compute_improper_local.html">improper/local</A></TD><TD ><A HREF = "compute_inertia_molecule.html">inertia/molecule</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_ke.html">ke</A></TD><TD ><A HREF = "compute_ke_atom.html">ke/atom</A></TD><TD ><A HREF = "compute_msd.html">msd</A></TD><TD ><A HREF = "compute_msd_molecule.html">msd/molecule</A></TD><TD ><A HREF = "compute_pair.html">pair</A></TD><TD ><A HREF = "compute_pair_local.html">pair/local</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_pe.html">pe</A></TD><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure</A></TD><TD ><A HREF = "compute_property_atom.html">property/atom</A></TD><TD ><A HREF = "compute_property_local.html">property/local</A></TD><TD ><A HREF = "compute_property_molecule.html">property/molecule</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_rdf.html">rdf</A></TD><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_reduce.html">reduce/region</A></TD><TD ><A HREF = "compute_slice.html">slice</A></TD><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial</A></TD><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A></TD><TD ><A HREF = "compute_ti.html">ti</A></TD><TD ><A HREF = "compute_voronoi_atom.html">voronoi/atom</A>
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</TD></TR></TABLE></DIV>
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<P>These are compute styles contributed by users, which can be used if
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@ -418,27 +418,27 @@ potentials. Click on the style itself for a full description:
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</P>
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<DIV ALIGN=center><TABLE BORDER=1 >
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<TR ALIGN="center"><TD ><A HREF = "pair_none.html">none</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid/overlay</A></TD><TD ><A HREF = "pair_adp.html">adp</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">airebo</A></TD><TD ><A HREF = "pair_beck.html">beck</A></TD><TD ><A HREF = "pair_bop.html">bop</A></TD><TD ><A HREF = "pair_born.html">born</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born/coul/long</A></TD><TD ><A HREF = "pair_born.html">born/coul/msm</A></TD><TD ><A HREF = "pair_born.html">born/coul/wolf</A></TD><TD ><A HREF = "pair_brownian.html">brownian</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_brownian.html">brownian/poly</A></TD><TD ><A HREF = "pair_buck.html">buck</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/msm</A></TD><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long</A></TD><TD ><A HREF = "pair_colloid.html">colloid</A></TD><TD ><A HREF = "pair_comb.html">comb</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/cut</A></TD><TD ><A HREF = "pair_coul.html">coul/debye</A></TD><TD ><A HREF = "pair_coul.html">coul/dsf</A></TD><TD ><A HREF = "pair_coul.html">coul/long</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf</A></TD><TD ><A HREF = "pair_dipole.html">dipole/cut</A></TD><TD ><A HREF = "pair_dpd.html">dpd</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd/tstat</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD><TD ><A HREF = "pair_eam.html">eam</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/fs</A></TD><TD ><A HREF = "pair_eim.html">eim</A></TD><TD ><A HREF = "pair_gauss.html">gauss</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hertz/history</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse</A></TD><TD ><A HREF = "pair_kim.html">kim</A></TD><TD ><A HREF = "pair_lcbop.html">lcbop</A></TD><TD ><A HREF = "pair_line_lj.html">line/lj</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/msm</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/tip4p/long</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate/poly</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU/poly</A></TD><TD ><A HREF = "pair_meam.html">meam</A></TD><TD ><A HREF = "pair_mie.html">mie/cut</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_morse.html">morse</A></TD><TD ><A HREF = "pair_peri.html">peri/lps</A></TD><TD ><A HREF = "pair_peri.html">peri/pmb</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">rebo</A></TD><TD ><A HREF = "pair_resquared.html">resquared</A></TD><TD ><A HREF = "pair_soft.html">soft</A></TD><TD ><A HREF = "pair_sw.html">sw</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_table.html">table</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff</A></TD><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl</A></TD><TD ><A HREF = "pair_tri_lj.html">tri/lj</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_yukawa.html">yukawa</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid</A>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">airebo</A></TD><TD ><A HREF = "pair_beck.html">beck</A></TD><TD ><A HREF = "pair_body.html">body</A></TD><TD ><A HREF = "pair_bop.html">bop</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born</A></TD><TD ><A HREF = "pair_born.html">born/coul/long</A></TD><TD ><A HREF = "pair_born.html">born/coul/msm</A></TD><TD ><A HREF = "pair_born.html">born/coul/wolf</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_brownian.html">brownian</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly</A></TD><TD ><A HREF = "pair_buck.html">buck</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/long</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/msm</A></TD><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long</A></TD><TD ><A HREF = "pair_colloid.html">colloid</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_comb.html">comb</A></TD><TD ><A HREF = "pair_coul.html">coul/cut</A></TD><TD ><A HREF = "pair_coul.html">coul/debye</A></TD><TD ><A HREF = "pair_coul.html">coul/dsf</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/long</A></TD><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf</A></TD><TD ><A HREF = "pair_dipole.html">dipole/cut</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD><TD ><A HREF = "pair_eam.html">eam</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/alloy</A></TD><TD ><A HREF = "pair_eam.html">eam/fs</A></TD><TD ><A HREF = "pair_eim.html">eim</A></TD><TD ><A HREF = "pair_gauss.html">gauss</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_gayberne.html">gayberne</A></TD><TD ><A HREF = "pair_gran.html">gran/hertz/history</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse</A></TD><TD ><A HREF = "pair_kim.html">kim</A></TD><TD ><A HREF = "pair_lcbop.html">lcbop</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_line_lj.html">line/lj</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/msm</A></TD><TD ><A HREF = "pair_class2.html">lj/class2</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj_long.html">lj/long/tip4p/long</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj_smooth.html">lj/smooth</A></TD><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lubricate.html">lubricate/poly</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU/poly</A></TD><TD ><A HREF = "pair_meam.html">meam</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_mie.html">mie/cut</A></TD><TD ><A HREF = "pair_morse.html">morse</A></TD><TD ><A HREF = "pair_peri.html">peri/lps</A></TD><TD ><A HREF = "pair_peri.html">peri/pmb</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_reax.html">reax</A></TD><TD ><A HREF = "pair_airebo.html">rebo</A></TD><TD ><A HREF = "pair_resquared.html">resquared</A></TD><TD ><A HREF = "pair_soft.html">soft</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_sw.html">sw</A></TD><TD ><A HREF = "pair_table.html">table</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff</A></TD><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_tri_lj.html">tri/lj</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<P>These are pair styles contributed by users, which can be used if
|
||||
|
|
|
|||
|
|
@ -446,6 +446,7 @@ of each style or click on the style itself for a full description:
|
|||
"nve"_fix_nve.html,
|
||||
"nve/asphere"_fix_nve_asphere.html,
|
||||
"nve/asphere/noforce"_fix_nve_asphere_noforce.html,
|
||||
"nve/body"_fix_nve_body.html,
|
||||
"nve/limit"_fix_nve_limit.html,
|
||||
"nve/line"_fix_nve_line.html,
|
||||
"nve/noforce"_fix_nve_noforce.html,
|
||||
|
|
@ -547,6 +548,7 @@ each style or click on the style itself for a full description:
|
|||
|
||||
"angle/local"_compute_angle_local.html,
|
||||
"atom/molecule"_compute_atom_molecule.html,
|
||||
"body/local"_compute_body_local.html,
|
||||
"bond/local"_compute_bond_local.html,
|
||||
"centro/atom"_compute_centro_atom.html,
|
||||
"cluster/atom"_compute_cluster_atom.html,
|
||||
|
|
@ -634,6 +636,7 @@ potentials. Click on the style itself for a full description:
|
|||
"adp"_pair_adp.html,
|
||||
"airebo"_pair_airebo.html,
|
||||
"beck"_pair_beck.html,
|
||||
"body"_pair_body.html,
|
||||
"bop"_pair_bop.html,
|
||||
"born"_pair_born.html,
|
||||
"born/coul/long"_pair_born.html,
|
||||
|
|
|
|||
|
|
@ -15,17 +15,21 @@
|
|||
</P>
|
||||
<PRE>atom_style style args
|
||||
</PRE>
|
||||
<UL><LI>style = <I>angle</I> or <I>atomic</I> or <I>bond</I> or <I>charge</I> or <I>dipole</I> or <I>electron</I> or <I>ellipsoid</I> or <I>full</I> or <I>line</I> or <I>meso</I> or <I>molecular</I> or <I>peri</I> or <I>sphere</I> or <I>tri</I> or <I>hybrid</I>
|
||||
<UL><LI>style = <I>angle</I> or <I>atomic</I> or <I>body</I> or <I>bond</I> or <I>charge</I> or <I>dipole</I> or <I>electron</I> or <I>ellipsoid</I> or <I>full</I> or <I>line</I> or <I>meso</I> or <I>molecular</I> or <I>peri</I> or <I>sphere</I> or <I>tri</I> or <I>hybrid</I>
|
||||
</UL>
|
||||
<PRE> args = none for any style except <I>hybrid</I>
|
||||
<I>hybrid</I> args = list of one or more sub-styles
|
||||
<PRE> args = none for any style except <I>body</I> and <I>hybrid</I>
|
||||
<I>body</I> args = Bstyle
|
||||
Bstyle = style of body particles
|
||||
<I>hybrid</I> args = list of one or more sub-styles, each with their args
|
||||
</PRE>
|
||||
<P><B>Examples:</B>
|
||||
</P>
|
||||
<PRE>atom_style atomic
|
||||
atom_style bond
|
||||
atom_style full
|
||||
atom_style hybrid charge bond
|
||||
atom_style body nparticle
|
||||
atom_style hybrid charge bond
|
||||
atom_style hybrid charge body nparticle
|
||||
</PRE>
|
||||
<P><B>Description:</B>
|
||||
</P>
|
||||
|
|
@ -55,11 +59,12 @@ quantities.
|
|||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR><TD ><I>angle</I> </TD><TD > bonds and angles </TD><TD > bead-spring polymers with stiffness </TD></TR>
|
||||
<TR><TD ><I>atomic</I> </TD><TD > only the default values </TD><TD > coarse-grain liquids, solids, metals </TD></TR>
|
||||
<TR><TD ><I>body</I> </TD><TD > mass, inertia moments, quaternion, angular momentum </TD><TD > arbitrary bodies </TD></TR>
|
||||
<TR><TD ><I>bond</I> </TD><TD > bonds </TD><TD > bead-spring polymers </TD></TR>
|
||||
<TR><TD ><I>charge</I> </TD><TD > charge </TD><TD > atomic system with charges </TD></TR>
|
||||
<TR><TD ><I>dipole</I> </TD><TD > charge and dipole moment </TD><TD > system with dipolar particles </TD></TR>
|
||||
<TR><TD ><I>electron</I> </TD><TD > charge and spin and eradius </TD><TD > electronic force field </TD></TR>
|
||||
<TR><TD ><I>ellipsoid</I> </TD><TD > shape, quaternion for particle orientation, angular momentum </TD><TD > extended aspherical particles </TD></TR>
|
||||
<TR><TD ><I>ellipsoid</I> </TD><TD > shape, quaternion, angular momentum </TD><TD > extended aspherical particles </TD></TR>
|
||||
<TR><TD ><I>full</I> </TD><TD > molecular + charge </TD><TD > bio-molecules </TD></TR>
|
||||
<TR><TD ><I>line</I> </TD><TD > end points, angular velocity </TD><TD > rigid bodies </TD></TR>
|
||||
<TR><TD ><I>meso</I> </TD><TD > rho, e, cv </TD><TD > SPH particles </TD></TR>
|
||||
|
|
@ -70,13 +75,14 @@ quantities.
|
|||
<TR><TD ><I>wavepacket</I> </TD><TD > charge, spin, eradius, etag, cs_re, cs_im </TD><TD > AWPMD
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<P>All of the styles define point particles, except the <I>sphere</I>,
|
||||
<I>ellipsoid</I>, <I>electron</I>, <I>peri</I>, <I>wavepacket</I>, <I>line</I>, <I>tri</I>, and
|
||||
<I>body</I> styles, which define finite-size particles.
|
||||
</P>
|
||||
<P>All of the styles assign mass to particles on a per-type basis, using
|
||||
the <A HREF = "mass.html">mass</A> command, except for the finite-size particle
|
||||
styles discussed below. They assign mass on a per-atom basis.
|
||||
</P>
|
||||
<P>All of the styles define point particles, except the <I>sphere</I>,
|
||||
<I>ellipsoid</I>, <I>electron</I>, <I>peri</I>, <I>wavepacket</I>, <I>line</I>, and <I>tri</I>
|
||||
styles, which define finite-size particles.
|
||||
styles. They assign mass to individual particles on a per-particle
|
||||
basis.
|
||||
</P>
|
||||
<P>For the <I>sphere</I> style, the particles are spheres and each stores a
|
||||
per-particle diameter and mass. If the diameter > 0.0, the particle
|
||||
|
|
@ -114,6 +120,23 @@ end points of the line segment).
|
|||
stores a per-particle mass and size and orientation (i.e. the corner
|
||||
points of the triangle).
|
||||
</P>
|
||||
<P>For the <I>body</I> style, the particles are arbitrary bodies with internal
|
||||
attributes defined by the "style" of the bodies, which is specified by
|
||||
the <I>Bstyle</I> argument. Each body particle stores moments of inertia
|
||||
and a quaternion 4-vector, so that its orientation can be time
|
||||
integrated. This atom style enables LAMMPS to work with particles
|
||||
that represent complex entities, such as surface meshes of discrete
|
||||
points, collections of sub-particles, deformable objects, etc. Of
|
||||
course, the interactions between pairs of bodies will need to be
|
||||
encoded in an appropriate pair style.
|
||||
</P>
|
||||
<P>These are the body styles that LAMMPS currently supports. The name in
|
||||
the first column is used as the <I>Bstyle</I> argument for atom_style body:
|
||||
</P>
|
||||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR><TD ><I>nparticle</I> </TD><TD > body with N sub-particles
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<HR>
|
||||
|
||||
<P>Typically, simulations require only a single (non-hybrid) atom style.
|
||||
|
|
@ -125,13 +148,13 @@ If some atoms have bonds, but others do not, use the <I>bond</I> style.
|
|||
</P>
|
||||
<P>The only scenario where the <I>hybrid</I> style is needed is if there is no
|
||||
single style which defines all needed properties of all atoms. For
|
||||
example, if you want dipolar particles which will be torqued and
|
||||
rotate, you would need to use "atom_style hybrid sphere dipole". When
|
||||
example, if you want dipolar particles which will rotate due to
|
||||
torque, you would need to use "atom_style hybrid sphere dipole". When
|
||||
a hybrid style is used, atoms store and communicate the union of all
|
||||
quantities implied by the individual styles.
|
||||
</P>
|
||||
<P>LAMMPS can be extended with new atom styles; see <A HREF = "Section_modify.html">this
|
||||
section</A>.
|
||||
<P>LAMMPS can be extended with new atom styles as well as new body
|
||||
styles; see <A HREF = "Section_modify.html">this section</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
|
|
@ -139,7 +162,8 @@ section</A>.
|
|||
<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command.
|
||||
</P>
|
||||
<P>The <I>angle</I>, <I>bond</I>, <I>full</I>, and <I>molecular</I> styles are part of the
|
||||
MOLECULAR package. The <I>dipole</I> style is part of the "dipole"
|
||||
MOLECULAR package. The <I>line</I>, <I>tri</I>, and <I>body</I> styles are part of
|
||||
the ASPHERE pacakge. The <I>dipole</I> style is part of the DIPOLE
|
||||
package. The <I>peri</I> style is part of the PERI package for
|
||||
Peridynamics. The <I>electron</I> style is part of the USER-EFF package
|
||||
for <A HREF = "pair_eff.html">electronic force fields</A>. The <I>meso</I> style is part
|
||||
|
|
|
|||
|
|
@ -12,18 +12,22 @@ atom_style command :h3
|
|||
|
||||
atom_style style args :pre
|
||||
|
||||
style = {angle} or {atomic} or {bond} or {charge} or {dipole} or \
|
||||
style = {angle} or {atomic} or {body} or {bond} or {charge} or {dipole} or \
|
||||
{electron} or {ellipsoid} or {full} or {line} or {meso} or \
|
||||
{molecular} or {peri} or {sphere} or {tri} or {hybrid} :ul
|
||||
args = none for any style except {hybrid}
|
||||
{hybrid} args = list of one or more sub-styles :pre
|
||||
args = none for any style except {body} and {hybrid}
|
||||
{body} args = Bstyle
|
||||
Bstyle = style of body particles
|
||||
{hybrid} args = list of one or more sub-styles, each with their args :pre
|
||||
|
||||
[Examples:]
|
||||
|
||||
atom_style atomic
|
||||
atom_style bond
|
||||
atom_style full
|
||||
atom_style hybrid charge bond :pre
|
||||
atom_style body nparticle
|
||||
atom_style hybrid charge bond
|
||||
atom_style hybrid charge body nparticle :pre
|
||||
|
||||
[Description:]
|
||||
|
||||
|
|
@ -52,11 +56,12 @@ quantities.
|
|||
|
||||
{angle} | bonds and angles | bead-spring polymers with stiffness |
|
||||
{atomic} | only the default values | coarse-grain liquids, solids, metals |
|
||||
{body} | mass, inertia moments, quaternion, angular momentum | arbitrary bodies |
|
||||
{bond} | bonds | bead-spring polymers |
|
||||
{charge} | charge | atomic system with charges |
|
||||
{dipole} | charge and dipole moment | system with dipolar particles |
|
||||
{electron} | charge and spin and eradius | electronic force field |
|
||||
{ellipsoid} | shape, quaternion for particle orientation, angular momentum | extended aspherical particles |
|
||||
{ellipsoid} | shape, quaternion, angular momentum | extended aspherical particles |
|
||||
{full} | molecular + charge | bio-molecules |
|
||||
{line} | end points, angular velocity | rigid bodies |
|
||||
{meso} | rho, e, cv | SPH particles |
|
||||
|
|
@ -66,13 +71,14 @@ quantities.
|
|||
{tri} | corner points, angular momentum | rigid bodies |
|
||||
{wavepacket} | charge, spin, eradius, etag, cs_re, cs_im | AWPMD :tb(c=3,s=|)
|
||||
|
||||
All of the styles define point particles, except the {sphere},
|
||||
{ellipsoid}, {electron}, {peri}, {wavepacket}, {line}, {tri}, and
|
||||
{body} styles, which define finite-size particles.
|
||||
|
||||
All of the styles assign mass to particles on a per-type basis, using
|
||||
the "mass"_mass.html command, except for the finite-size particle
|
||||
styles discussed below. They assign mass on a per-atom basis.
|
||||
|
||||
All of the styles define point particles, except the {sphere},
|
||||
{ellipsoid}, {electron}, {peri}, {wavepacket}, {line}, and {tri}
|
||||
styles, which define finite-size particles.
|
||||
styles. They assign mass to individual particles on a per-particle
|
||||
basis.
|
||||
|
||||
For the {sphere} style, the particles are spheres and each stores a
|
||||
per-particle diameter and mass. If the diameter > 0.0, the particle
|
||||
|
|
@ -110,6 +116,21 @@ For the {tri} style, the particles are planar triangles and each
|
|||
stores a per-particle mass and size and orientation (i.e. the corner
|
||||
points of the triangle).
|
||||
|
||||
For the {body} style, the particles are arbitrary bodies with internal
|
||||
attributes defined by the "style" of the bodies, which is specified by
|
||||
the {Bstyle} argument. Each body particle stores moments of inertia
|
||||
and a quaternion 4-vector, so that its orientation can be time
|
||||
integrated. This atom style enables LAMMPS to work with particles
|
||||
that represent complex entities, such as surface meshes of discrete
|
||||
points, collections of sub-particles, deformable objects, etc. Of
|
||||
course, the interactions between pairs of bodies will need to be
|
||||
encoded in an appropriate pair style.
|
||||
|
||||
These are the body styles that LAMMPS currently supports. The name in
|
||||
the first column is used as the {Bstyle} argument for atom_style body:
|
||||
|
||||
{nparticle} | body with N sub-particles :tb(c=2,s=|)
|
||||
|
||||
:line
|
||||
|
||||
Typically, simulations require only a single (non-hybrid) atom style.
|
||||
|
|
@ -121,13 +142,13 @@ If some atoms have bonds, but others do not, use the {bond} style.
|
|||
|
||||
The only scenario where the {hybrid} style is needed is if there is no
|
||||
single style which defines all needed properties of all atoms. For
|
||||
example, if you want dipolar particles which will be torqued and
|
||||
rotate, you would need to use "atom_style hybrid sphere dipole". When
|
||||
example, if you want dipolar particles which will rotate due to
|
||||
torque, you would need to use "atom_style hybrid sphere dipole". When
|
||||
a hybrid style is used, atoms store and communicate the union of all
|
||||
quantities implied by the individual styles.
|
||||
|
||||
LAMMPS can be extended with new atom styles; see "this
|
||||
section"_Section_modify.html.
|
||||
LAMMPS can be extended with new atom styles as well as new body
|
||||
styles; see "this section"_Section_modify.html.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
|
|
@ -135,7 +156,8 @@ This command cannot be used after the simulation box is defined by a
|
|||
"read_data"_read_data.html or "create_box"_create_box.html command.
|
||||
|
||||
The {angle}, {bond}, {full}, and {molecular} styles are part of the
|
||||
MOLECULAR package. The {dipole} style is part of the "dipole"
|
||||
MOLECULAR package. The {line}, {tri}, and {body} styles are part of
|
||||
the ASPHERE pacakge. The {dipole} style is part of the DIPOLE
|
||||
package. The {peri} style is part of the PERI package for
|
||||
Peridynamics. The {electron} style is part of the USER-EFF package
|
||||
for "electronic force fields"_pair_eff.html. The {meso} style is part
|
||||
|
|
|
|||
|
|
@ -169,6 +169,7 @@ available in LAMMPS:
|
|||
</P>
|
||||
<UL><LI><A HREF = "compute_bond_local.html">angle/local</A> - theta and energy of each angle
|
||||
<LI><A HREF = "compute_atom_molecule.html">atom/molecule</A> - sum per-atom properties for each molecule
|
||||
<LI><A HREF = "compute_body_local.html">body/local</A> - attributes of body sub-particles
|
||||
<LI><A HREF = "compute_bond_local.html">bond/local</A> - distance and energy of each bond
|
||||
<LI><A HREF = "compute_centro_atom.html">centro/atom</A> - centro-symmetry parameter for each atom
|
||||
<LI><A HREF = "compute_cluster_atom.html">cluster/atom</A> - cluster ID for each atom
|
||||
|
|
|
|||
|
|
@ -164,6 +164,7 @@ available in LAMMPS:
|
|||
|
||||
"angle/local"_compute_bond_local.html - theta and energy of each angle
|
||||
"atom/molecule"_compute_atom_molecule.html - sum per-atom properties for each molecule
|
||||
"body/local"_compute_body_local.html - attributes of body sub-particles
|
||||
"bond/local"_compute_bond_local.html - distance and energy of each bond
|
||||
"centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom
|
||||
"cluster/atom"_compute_cluster_atom.html - cluster ID for each atom
|
||||
|
|
|
|||
|
|
@ -200,8 +200,9 @@ list of fix styles available in LAMMPS:
|
|||
<LI><A HREF = "fix_npt_sphere.html">npt/sphere</A> - NPT for spherical particles
|
||||
<LI><A HREF = "fix_nve.html">nve</A> - constant NVE time integration
|
||||
<LI><A HREF = "fix_nve_asphere.html">nve/asphere</A> - NVE for aspherical particles
|
||||
<LI><A HREF = "fix_nve_asphere_noforce.html">nve/asphere/noforce</A> - NVE for aspherical particles without forces<A HREF = "fix_nve_limit.html">
|
||||
<LI>nve/limit</A> - NVE with limited step length
|
||||
<LI><A HREF = "fix_nve_asphere_noforce.html">nve/asphere/noforce</A> - NVE for aspherical particles without forces"
|
||||
<LI><A HREF = "fix_nve_body.html">nve/body</A> - NVE for body particles
|
||||
<LI><A HREF = "fix_nve_limit.html">nve/limit</A> - NVE with limited step length
|
||||
<LI><A HREF = "fix_nve_line.html">nve/line</A> - NVE for line segments
|
||||
<LI><A HREF = "fix_nve_noforce.html">nve/noforce</A> - NVE without forces (v only)
|
||||
<LI><A HREF = "fix_nve_sphere.html">nve/sphere</A> - NVE for spherical particles
|
||||
|
|
|
|||
|
|
@ -196,7 +196,8 @@ list of fix styles available in LAMMPS:
|
|||
"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/limit"_fix_nve_limit.html - NVE with limited step length
|
||||
"nve/body"_fix_nve_body.html - NVE for body particles
|
||||
"nve/limit"_fix_nve_limit.html - NVE with limited step length
|
||||
"nve/line"_fix_nve_line.html - NVE for line segments
|
||||
"nve/noforce"_fix_nve_noforce.html - NVE without forces (v only)
|
||||
"nve/sphere"_fix_nve_sphere.html - NVE for spherical particles
|
||||
|
|
|
|||
|
|
@ -99,6 +99,7 @@ section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
|
|||
</UL>
|
||||
<UL><LI><A HREF = "pair_adp.html">pair_style adp</A> - angular dependent potential (ADP) of Mishin
|
||||
<LI><A HREF = "pair_airebo.html">pair_style airebo</A> - AIREBO potential of Stuart
|
||||
<LI><A HREF = "pair_body.html">pair_style body</A> - interactions between body particles
|
||||
<LI><A HREF = "pair_bop.html">pair_style bop</A> - BOP potential of Pettifor
|
||||
<LI><A HREF = "pair_born.html">pair_style born</A> - Born-Mayer-Huggins potential
|
||||
<LI><A HREF = "pair_born.html">pair_style born/coul/long</A> - Born-Mayer-Huggins with long-range Coulombics
|
||||
|
|
|
|||
|
|
@ -96,6 +96,7 @@ section of "this page"_Section_commands.html#cmd_5.
|
|||
|
||||
"pair_style adp"_pair_adp.html - angular dependent potential (ADP) of Mishin
|
||||
"pair_style airebo"_pair_airebo.html - AIREBO potential of Stuart
|
||||
"pair_style body"_pair_body.html - interactions between body particles
|
||||
"pair_style bop"_pair_bop.html - BOP potential of Pettifor
|
||||
"pair_style born"_pair_born.html - Born-Mayer-Huggins potential
|
||||
"pair_style born/coul/long"_pair_born.html - Born-Mayer-Huggins with long-range Coulombics
|
||||
|
|
|
|||
|
|
@ -101,6 +101,7 @@ section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
|
|||
</UL>
|
||||
<UL><LI><A HREF = "pair_adp.html">pair_style adp</A> - angular dependent potential (ADP) of Mishin
|
||||
<LI><A HREF = "pair_airebo.html">pair_style airebo</A> - AIREBO potential of Stuart
|
||||
<LI><A HREF = "pair_body.html">pair_style body</A> - interactions between body particles
|
||||
<LI><A HREF = "pair_bop.html">pair_style bop</A> - BOP potential of Pettifor
|
||||
<LI><A HREF = "pair_born.html">pair_style born</A> - Born-Mayer-Huggins potential
|
||||
<LI><A HREF = "pair_born.html">pair_style born/coul/long</A> - Born-Mayer-Huggins with long-range Coulombics
|
||||
|
|
|
|||
|
|
@ -98,6 +98,7 @@ section of "this page"_Section_commands.html#cmd_5.
|
|||
|
||||
"pair_style adp"_pair_adp.html - angular dependent potential (ADP) of Mishin
|
||||
"pair_style airebo"_pair_airebo.html - AIREBO potential of Stuart
|
||||
"pair_style body"_pair_body.html - interactions between body particles
|
||||
"pair_style bop"_pair_bop.html - BOP potential of Pettifor
|
||||
"pair_style born"_pair_born.html - Born-Mayer-Huggins potential
|
||||
"pair_style born/coul/long"_pair_born.html - Born-Mayer-Huggins with long-range Coulombics
|
||||
|
|
|
|||
|
|
@ -102,6 +102,7 @@ is different than the default.
|
|||
<LI><I>ellipsoids</I> = # of ellipsoids in system
|
||||
<LI><I>lines</I> = # of line segments in system
|
||||
<LI><I>triangles</I> = # of triangles in system
|
||||
<LI><I>bodies</I> = # of bodies in system
|
||||
<LI><I>xlo xhi</I> = simulation box boundaries in x dimension
|
||||
<LI><I>ylo yhi</I> = simulation box boundaries in y dimension
|
||||
<LI><I>zlo zhi</I> = simulation box boundaries in z dimension
|
||||
|
|
@ -178,19 +179,21 @@ added to the system when a simulation runs, e.g. by using the <A HREF = "fix_bon
|
|||
bond/create</A> command. This will pre-allocate
|
||||
space in LAMMPS data structures for storing the new bonds.
|
||||
</P>
|
||||
<P>The "ellipsoids" and "lines" and "triangles" settings are only used
|
||||
with <A HREF = "atom_style.html">atom_style ellipsoid or line or tri</A> and
|
||||
specifies how many of the atoms are finite-size ellipsoids or lines or
|
||||
triangles; the remainder are point particles. See the discussion of
|
||||
ellipsoidflag and the <I>Ellipsoids</I> section below. See the discussion
|
||||
of lineflag and the <I>Lines</I> section below. See the discussion of
|
||||
triangleflag and the <I>Triangles</I> section below.
|
||||
<P>The "ellipsoids" and "lines" and "triangles" and "bodies" settings are
|
||||
only used with <A HREF = "atom_style.html">atom_style ellipsoid or line or tri or
|
||||
body</A> and specify how many of the atoms are
|
||||
finite-size ellipsoids or lines or triangles or bodies; the remainder
|
||||
are point particles. See the discussion of ellipsoidflag and the
|
||||
<I>Ellipsoids</I> section below. See the discussion of lineflag and the
|
||||
<I>Lines</I> section below. See the discussion of triangleflag and the
|
||||
<I>Triangles</I> section below. See the discussion of bodyflag and the
|
||||
<I>Bodies</I> section below.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P>These are the section keywords for the body of the file.
|
||||
</P>
|
||||
<UL><LI><I>Atoms, Velocities, Masses, Ellipsoids, Lines, Triangles</I> = atom-property sections
|
||||
<UL><LI><I>Atoms, Velocities, Masses, Ellipsoids, Lines, Triangles, Bodies</I> = atom-property sections
|
||||
<LI><I>Bonds, Angles, Dihedrals, Impropers</I> = molecular topology sections
|
||||
<LI><I>Pair Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs, Improper Coeffs</I> = force field sections
|
||||
<LI><I>BondBond Coeffs, BondAngle Coeffs, MiddleBondTorsion Coeffs, EndBondTorsion Coeffs, AngleTorsion Coeffs, AngleAngleTorsion Coeffs, BondBond13 Coeffs, AngleAngle Coeffs</I> = class 2 force field sections
|
||||
|
|
@ -309,6 +312,7 @@ of analysis.
|
|||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR><TD >angle</TD><TD > atom-ID molecule-ID atom-type x y z</TD></TR>
|
||||
<TR><TD >atomic</TD><TD > atom-ID atom-type x y z</TD></TR>
|
||||
<TR><TD >body</TD><TD > atom-ID atom-type bodyflag mass x y z</TD></TR>
|
||||
<TR><TD >bond</TD><TD > atom-ID molecule-ID atom-type x y z</TD></TR>
|
||||
<TR><TD >charge</TD><TD > atom-ID atom-type q x y z</TD></TR>
|
||||
<TR><TD >dipole</TD><TD > atom-ID atom-type q x y z mux muy muz</TD></TR>
|
||||
|
|
@ -335,8 +339,10 @@ of analysis.
|
|||
<LI>ellipsoidflag = 1 for ellipsoidal particles, 0 for point particles
|
||||
<LI>lineflag = 1 for line segment particles, 0 for point particles
|
||||
<LI>triangleflag = 1 for triangular particles, 0 for point particles
|
||||
<LI>bodyflag = 1 for body particles, 0 for point particles
|
||||
<LI>density = density of particle (mass/distance^3 or mass/distance^2 or mass/distance units, depending on dimensionality of particle)
|
||||
<LI>volume = volume of atom (distance^3 units)
|
||||
<LI>mass = mass of particle (mass units)
|
||||
<LI>volume = volume of particle (distance^3 units)
|
||||
<LI>x,y,z = coordinates of atom
|
||||
<LI>mux,muy,muz = components of dipole moment of atom (dipole units)
|
||||
<LI>rho = density (need units) for SPH particles
|
||||
|
|
@ -371,24 +377,28 @@ keep track of molecule assignments.
|
|||
<P>The diameter specifies the size of a finite-size spherical particle.
|
||||
It can be set to 0.0, which means that atom is a point particle.
|
||||
</P>
|
||||
<P>The ellipsoidflag, lineflag, and triangleflag determine whether the
|
||||
particle is a finite-size ellipsoid or line or triangle of finite
|
||||
size, or a point particle. Additional attributes must be defined for
|
||||
each ellipsoid in the <I>Ellipsoids</I> section. Additional attributes
|
||||
must be defined for each line in the <I>Lines</I> section. Additional
|
||||
attributes must be defined for each triangle in the <I>Triangles</I>
|
||||
section.
|
||||
<P>The ellipsoidflag, lineflag, triangleflag, and bodyflag determine
|
||||
whether the particle is a finite-size ellipsoid or line or triangle or
|
||||
body of finite size, or a point particle. Additional attributes must
|
||||
be defined for each ellipsoid in the <I>Ellipsoids</I> section. Additional
|
||||
attributes must be defined for each line in the <I>Lines</I> section.
|
||||
Additional attributes must be defined for each triangle in the
|
||||
<I>Triangles</I> section. Additional attributes must be defined for each
|
||||
body in the <I>Bodies</I> section.
|
||||
</P>
|
||||
<P>Some pair styles and fixes and computes that operate on finite-size
|
||||
particles allow for a mixture of finite-size and point particles. See
|
||||
the doc pages of individual commands for details.
|
||||
</P>
|
||||
<P>The density is used in conjunction with the particle volume for
|
||||
finite-size particles to set the mass of the particle as mass =
|
||||
density * volume. In this context, volume can be a 3d quantity (for
|
||||
spheres or ellipsoids), a 2d quantity (for triangles), or a 1d
|
||||
quantity (for line segments). If the volume is 0.0, meaning a point
|
||||
particle, then the density value is used as the mass.
|
||||
<P>For finite-size particles, the density is used in conjunction with the
|
||||
particle volume to set the mass of each particle as mass = density *
|
||||
volume. In this context, volume can be a 3d quantity (for spheres or
|
||||
ellipsoids), a 2d quantity (for triangles), or a 1d quantity (for line
|
||||
segments). If the volume is 0.0, meaning a point particle, then the
|
||||
density value is used as the mass. One exception is for the body
|
||||
style, in which case the mass of each particle (body or point
|
||||
particle) is specified explicitly. This is because the volume of the
|
||||
body is not known.
|
||||
</P>
|
||||
<P>For atom_style hybrid, following the 5 initial values (ID,type,x,y,z),
|
||||
specific values for each sub-style must be listed. The order of the
|
||||
|
|
@ -437,6 +447,58 @@ script.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P><I>Bodies</I> section:
|
||||
</P>
|
||||
<UL><LI>one or more lines per body
|
||||
|
||||
<LI>first line syntax: atom-ID ninteger ndouble
|
||||
|
||||
<PRE> ninteger = # of integer quantities for this particle
|
||||
ndouble = # of floating-point quantities for this particle
|
||||
</PRE>
|
||||
<LI>0 or more integer lines: one line for every 10 integer quantities
|
||||
|
||||
<LI>0 or more double lines: one line for every 10 double quantities
|
||||
|
||||
<LI>example:
|
||||
|
||||
<PRE> 12 3 6
|
||||
2 3 2
|
||||
1.0 2.0 3.0 1.0 2.0 4.0
|
||||
</PRE>
|
||||
<LI>example:
|
||||
|
||||
<PRE> 12 0 14
|
||||
1.0 2.0 3.0 1.0 2.0 4.0 1.0 2.0 3.0 1.0
|
||||
2.0 4.0 4.0 2.0
|
||||
</PRE>
|
||||
|
||||
</UL>
|
||||
<P>The <I>Bodies</I> section must appear if <A HREF = "atom_style.html">atom_style body</A>
|
||||
is used and any atoms are listed in the <I>Atoms</I> section with a
|
||||
bodyflag = 1. The number of bodies should be specified in the header
|
||||
section via the "bodies" keyword.
|
||||
</P>
|
||||
<P>Each body can have a variable number of integer and/or floating-point
|
||||
values. The number and meaning of the values is defined by the Body
|
||||
style which will process and store them for each body. This style is
|
||||
given as an argument to the <A HREF = "atom_style.html">atom_style body</A> command.
|
||||
</P>
|
||||
<P>The ninteger and ndouble values determine how many integer and
|
||||
floating-point values are specified for this particle. Ninteger and
|
||||
ndouble can be as large as needed and can be different for every body.
|
||||
Integer values are then listed on subsequent lines, 10 values per
|
||||
line. Floating-point values follow on subsequent lines, again 10 per
|
||||
line. If the number of lines is not evenly divisible by 10, the last
|
||||
line in that group contains the remaining values, e.g. 4 values out of
|
||||
14 in the last example above, for floating-point values. If there are
|
||||
no values of a particular type, no lines appear for that type,
|
||||
e.g. there are no integer lines in the last example above.
|
||||
</P>
|
||||
<P>The <I>Bodies</I> section must appear after the <I>Atoms</I> section.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><I>Bond Coeffs</I> section:
|
||||
</P>
|
||||
<UL><LI>one line per bond type
|
||||
|
|
|
|||
|
|
@ -96,6 +96,7 @@ is different than the default.
|
|||
{ellipsoids} = # of ellipsoids in system
|
||||
{lines} = # of line segments in system
|
||||
{triangles} = # of triangles in system
|
||||
{bodies} = # of bodies in system
|
||||
{xlo xhi} = simulation box boundaries in x dimension
|
||||
{ylo yhi} = simulation box boundaries in y dimension
|
||||
{zlo zhi} = simulation box boundaries in z dimension
|
||||
|
|
@ -172,19 +173,21 @@ added to the system when a simulation runs, e.g. by using the "fix
|
|||
bond/create"_fix_bond_create.html command. This will pre-allocate
|
||||
space in LAMMPS data structures for storing the new bonds.
|
||||
|
||||
The "ellipsoids" and "lines" and "triangles" settings are only used
|
||||
with "atom_style ellipsoid or line or tri"_atom_style.html and
|
||||
specifies how many of the atoms are finite-size ellipsoids or lines or
|
||||
triangles; the remainder are point particles. See the discussion of
|
||||
ellipsoidflag and the {Ellipsoids} section below. See the discussion
|
||||
of lineflag and the {Lines} section below. See the discussion of
|
||||
triangleflag and the {Triangles} section below.
|
||||
The "ellipsoids" and "lines" and "triangles" and "bodies" settings are
|
||||
only used with "atom_style ellipsoid or line or tri or
|
||||
body"_atom_style.html and specify how many of the atoms are
|
||||
finite-size ellipsoids or lines or triangles or bodies; the remainder
|
||||
are point particles. See the discussion of ellipsoidflag and the
|
||||
{Ellipsoids} section below. See the discussion of lineflag and the
|
||||
{Lines} section below. See the discussion of triangleflag and the
|
||||
{Triangles} section below. See the discussion of bodyflag and the
|
||||
{Bodies} section below.
|
||||
|
||||
:line
|
||||
|
||||
These are the section keywords for the body of the file.
|
||||
|
||||
{Atoms, Velocities, Masses, Ellipsoids, Lines, Triangles} = atom-property sections
|
||||
{Atoms, Velocities, Masses, Ellipsoids, Lines, Triangles, Bodies} = atom-property sections
|
||||
{Bonds, Angles, Dihedrals, Impropers} = molecular topology sections
|
||||
{Pair Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs, \
|
||||
Improper Coeffs} = force field sections
|
||||
|
|
@ -286,6 +289,7 @@ of analysis.
|
|||
|
||||
angle: atom-ID molecule-ID atom-type x y z
|
||||
atomic: atom-ID atom-type x y z
|
||||
body: atom-ID atom-type bodyflag mass x y z
|
||||
bond: atom-ID molecule-ID atom-type x y z
|
||||
charge: atom-ID atom-type q x y z
|
||||
dipole: atom-ID atom-type q x y z mux muy muz
|
||||
|
|
@ -311,8 +315,10 @@ diameter = diameter of spherical atom (distance units)
|
|||
ellipsoidflag = 1 for ellipsoidal particles, 0 for point particles
|
||||
lineflag = 1 for line segment particles, 0 for point particles
|
||||
triangleflag = 1 for triangular particles, 0 for point particles
|
||||
bodyflag = 1 for body particles, 0 for point particles
|
||||
density = density of particle (mass/distance^3 or mass/distance^2 or mass/distance units, depending on dimensionality of particle)
|
||||
volume = volume of atom (distance^3 units)
|
||||
mass = mass of particle (mass units)
|
||||
volume = volume of particle (distance^3 units)
|
||||
x,y,z = coordinates of atom
|
||||
mux,muy,muz = components of dipole moment of atom (dipole units)
|
||||
rho = density (need units) for SPH particles
|
||||
|
|
@ -347,24 +353,28 @@ keep track of molecule assignments.
|
|||
The diameter specifies the size of a finite-size spherical particle.
|
||||
It can be set to 0.0, which means that atom is a point particle.
|
||||
|
||||
The ellipsoidflag, lineflag, and triangleflag determine whether the
|
||||
particle is a finite-size ellipsoid or line or triangle of finite
|
||||
size, or a point particle. Additional attributes must be defined for
|
||||
each ellipsoid in the {Ellipsoids} section. Additional attributes
|
||||
must be defined for each line in the {Lines} section. Additional
|
||||
attributes must be defined for each triangle in the {Triangles}
|
||||
section.
|
||||
The ellipsoidflag, lineflag, triangleflag, and bodyflag determine
|
||||
whether the particle is a finite-size ellipsoid or line or triangle or
|
||||
body of finite size, or a point particle. Additional attributes must
|
||||
be defined for each ellipsoid in the {Ellipsoids} section. Additional
|
||||
attributes must be defined for each line in the {Lines} section.
|
||||
Additional attributes must be defined for each triangle in the
|
||||
{Triangles} section. Additional attributes must be defined for each
|
||||
body in the {Bodies} section.
|
||||
|
||||
Some pair styles and fixes and computes that operate on finite-size
|
||||
particles allow for a mixture of finite-size and point particles. See
|
||||
the doc pages of individual commands for details.
|
||||
|
||||
The density is used in conjunction with the particle volume for
|
||||
finite-size particles to set the mass of the particle as mass =
|
||||
density * volume. In this context, volume can be a 3d quantity (for
|
||||
spheres or ellipsoids), a 2d quantity (for triangles), or a 1d
|
||||
quantity (for line segments). If the volume is 0.0, meaning a point
|
||||
particle, then the density value is used as the mass.
|
||||
For finite-size particles, the density is used in conjunction with the
|
||||
particle volume to set the mass of each particle as mass = density *
|
||||
volume. In this context, volume can be a 3d quantity (for spheres or
|
||||
ellipsoids), a 2d quantity (for triangles), or a 1d quantity (for line
|
||||
segments). If the volume is 0.0, meaning a point particle, then the
|
||||
density value is used as the mass. One exception is for the body
|
||||
style, in which case the mass of each particle (body or point
|
||||
particle) is specified explicitly. This is because the volume of the
|
||||
body is not known.
|
||||
|
||||
For atom_style hybrid, following the 5 initial values (ID,type,x,y,z),
|
||||
specific values for each sub-style must be listed. The order of the
|
||||
|
|
@ -413,6 +423,49 @@ script.
|
|||
|
||||
:line
|
||||
|
||||
{Bodies} section:
|
||||
|
||||
one or more lines per body :ulb,l
|
||||
first line syntax: atom-ID ninteger ndouble :l
|
||||
ninteger = # of integer quantities for this particle
|
||||
ndouble = # of floating-point quantities for this particle :pre
|
||||
0 or more integer lines: one line for every 10 integer quantities :l
|
||||
0 or more double lines: one line for every 10 double quantities :l
|
||||
example: :l
|
||||
12 3 6
|
||||
2 3 2
|
||||
1.0 2.0 3.0 1.0 2.0 4.0 :pre
|
||||
example: :l
|
||||
12 0 14
|
||||
1.0 2.0 3.0 1.0 2.0 4.0 1.0 2.0 3.0 1.0
|
||||
2.0 4.0 4.0 2.0 :pre
|
||||
:ule
|
||||
|
||||
The {Bodies} section must appear if "atom_style body"_atom_style.html
|
||||
is used and any atoms are listed in the {Atoms} section with a
|
||||
bodyflag = 1. The number of bodies should be specified in the header
|
||||
section via the "bodies" keyword.
|
||||
|
||||
Each body can have a variable number of integer and/or floating-point
|
||||
values. The number and meaning of the values is defined by the Body
|
||||
style which will process and store them for each body. This style is
|
||||
given as an argument to the "atom_style body"_atom_style.html command.
|
||||
|
||||
The ninteger and ndouble values determine how many integer and
|
||||
floating-point values are specified for this particle. Ninteger and
|
||||
ndouble can be as large as needed and can be different for every body.
|
||||
Integer values are then listed on subsequent lines, 10 values per
|
||||
line. Floating-point values follow on subsequent lines, again 10 per
|
||||
line. If the number of lines is not evenly divisible by 10, the last
|
||||
line in that group contains the remaining values, e.g. 4 values out of
|
||||
14 in the last example above, for floating-point values. If there are
|
||||
no values of a particular type, no lines appear for that type,
|
||||
e.g. there are no integer lines in the last example above.
|
||||
|
||||
The {Bodies} section must appear after the {Atoms} section.
|
||||
|
||||
:line
|
||||
|
||||
{Bond Coeffs} section:
|
||||
|
||||
one line per bond type :ulb,l
|
||||
|
|
|
|||
|
|
@ -50,7 +50,7 @@ shake</A> and <A HREF = "fix_langevin.html">fix langevin</A>.
|
|||
provide statistically similar results. This is because the forces
|
||||
they compute depend on atom velocities, which are used at half-step
|
||||
values every timestep when forces are computed. When a run restarts,
|
||||
forces are initiall evaluated with a full-step velocity, which is
|
||||
forces are initially evaluated with a full-step velocity, which is
|
||||
different than if the run had continued. These pair styles include
|
||||
<A HREF = "pair_gran.html">granular pair styles</A>, <A HREF = "pair_dpd.html">pair dpd</A>, and
|
||||
<A HREF = "pair_lubricate.html">pair lubricate</A>.
|
||||
|
|
|
|||
|
|
@ -47,7 +47,7 @@ Certain pair styles will not restart exactly, though they should
|
|||
provide statistically similar results. This is because the forces
|
||||
they compute depend on atom velocities, which are used at half-step
|
||||
values every timestep when forces are computed. When a run restarts,
|
||||
forces are initiall evaluated with a full-step velocity, which is
|
||||
forces are initially evaluated with a full-step velocity, which is
|
||||
different than if the run had continued. These pair styles include
|
||||
"granular pair styles"_pair_gran.html, "pair dpd"_pair_dpd.html, and
|
||||
"pair lubricate"_pair_lubricate.html.
|
||||
|
|
|
|||
Loading…
Reference in New Issue