diff --git a/doc/src/pair_brownian.rst b/doc/src/pair_brownian.rst index 162187210d..9fec789ba0 100644 --- a/doc/src/pair_brownian.rst +++ b/doc/src/pair_brownian.rst @@ -48,11 +48,13 @@ torques on finite-size spherical particles. The former requires monodisperse spherical particles; the latter allows for polydisperse spherical particles. -These pair styles are designed to be used with either the :doc:`pair_style lubricate ` or :doc:`pair_style lubricateU ` commands to provide thermostatting -when dissipative lubrication forces are acting. Thus the parameters -*mu*, *flaglog*, *flagfld*, *cutinner*, and *cutoff* should be -specified consistent with the settings in the lubrication pair styles. -For details, refer to either of the lubrication pair styles. +These pair styles are designed to be used with either the +:doc:`pair_style lubricate ` or :doc:`pair_style +lubricateU ` commands to provide thermostatting when +dissipative lubrication forces are acting. Thus the parameters *mu*, +*flaglog*, *flagfld*, *cutinner*, and *cutoff* should be specified +consistent with the settings in the lubrication pair styles. For +details, refer to either of the lubrication pair styles. The *t_target* setting is used to specify the target temperature of the system. The random number *seed* is used to generate random @@ -85,25 +87,26 @@ must be specified. Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -For atom type pairs I,J and I != J, the two cutoff distances for this -pair style can be mixed. The default mix value is *geometric*\ . See +For atom type pairs I,J and I != J, the two cutoff distances for these +pair styles can be mixed. The default mix value is *geometric*\ . See the "pair_modify" command for details. -This pair style does not support the :doc:`pair_modify ` +These pair styles do not support the :doc:`pair_modify ` shift option for the energy of the pair interaction. The :doc:`pair_modify ` table option is not relevant -for this pair style. +for these pair styles. -This pair style does not support the :doc:`pair_modify ` +These pair styles do not support the :doc:`pair_modify ` tail option for adding long-range tail corrections to energy and pressure. -This pair style writes its information to :doc:`binary restart files `, so pair_style and pair_coeff commands do not need -to be specified in an input script that reads a restart file. +These pair styles write their information to :doc:`binary restart files +`, so pair_style and pair_coeff commands do not need to be +specified in an input script that reads a restart file. -This pair style can only be used via the *pair* keyword of the -:doc:`run_style respa ` command. It does not support the +These pair styles can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. They do not support the *inner*, *middle*, *outer* keywords. ---------- @@ -111,14 +114,21 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" -These styles are part of the COLLOID package. They are only enabled -if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +These styles are part of the COLLOID package. They are only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. Only spherical monodisperse particles are allowed for pair_style brownian. Only spherical particles are allowed for pair_style brownian/poly. +These pair styles are only compatible with the following wall fixes: +doc:`fix wall/lj93, fix wall/lj126, fix wall/lj1043, fix wall/colloid, +fix wall/harmonic, fix wall/lepton, fix wall/morse, fix wall/table +`. + + Related commands """""""""""""""" diff --git a/doc/src/pair_lubricate.rst b/doc/src/pair_lubricate.rst index 49872c31f2..94007ccaa2 100644 --- a/doc/src/pair_lubricate.rst +++ b/doc/src/pair_lubricate.rst @@ -104,10 +104,12 @@ as long as *flagVF* is set to 1 (default). .. note:: - When using the FLD terms, these pair styles are designed to be - used with explicit time integration and a correspondingly small - timestep. Thus either :doc:`fix nve/sphere ` or :doc:`fix nve/asphere ` should be used for time integration. - To perform implicit FLD, see the :doc:`pair_style lubricateU ` command. + When using the FLD terms, these pair styles are designed to be used + with explicit time integration and a correspondingly small timestep. + Thus either :doc:`fix nve/sphere ` or :doc:`fix + nve/asphere ` should be used for time integration. + To perform implicit FLD, see the :doc:`pair_style lubricateU + ` command. Style *lubricate* requires monodisperse spherical particles; style *lubricate/poly* allows for polydisperse spherical particles. @@ -123,17 +125,18 @@ hydrodynamic interactions accordingly. Volume changes due to fix deform are accounted for when computing the volume fraction corrections to R_FU. -When computing the volume fraction corrections to R_FU, the presence -of walls (whether moving or stationary) will affect the volume -fraction available to colloidal particles. This is currently accounted -for with the following types of walls: :doc:`wall/lj93 `, +When computing the volume fraction corrections to R_FU, the presence of +walls (whether moving or stationary) will affect the volume fraction +available to colloidal particles. This is currently accounted for with +the following types of walls: :doc:`wall/lj93 `, :doc:`wall/lj126 `, :doc:`wall/colloid `, and :doc:`wall/harmonic `. For these wall styles, the correct volume fraction will be used when walls do not coincide with the box boundary, as well as when walls move and thereby cause a change in the -volume fraction. Other wall styles will still work, but they will -result in the volume fraction being computed based on the box -boundaries. +volume fraction. Other wall styles may still work, but they will result +in the volume fraction being computed based on the box boundaries. +Several wall styles are not compatible with these pair styles and using +them will result in an error. Since lubrication forces are dissipative, it is usually desirable to thermostat the system at a constant temperature. If Brownian motion diff --git a/doc/src/pair_lubricateU.rst b/doc/src/pair_lubricateU.rst index 2706291da1..8920985ca3 100644 --- a/doc/src/pair_lubricateU.rst +++ b/doc/src/pair_lubricateU.rst @@ -97,27 +97,28 @@ corrections to R_FU are included if *flagVF* is set to 1 (default). F\ *rest* represents the forces and torques due to all other types of interactions, e.g. Brownian, electrostatic etc. Note that this -algorithm neglects the inertial terms, thereby removing the -restriction of resolving the small interial time scale, which may not -be of interest for colloidal particles. This pair style solves for -the velocity such that the hydrodynamic force balances all other types -of forces, thereby resulting in a net zero force (zero inertia limit). -When defining this pair style, it must be defined last so that when -this style is invoked all other types of forces have already been -computed. For the same reason, it won't work if additional non-pair -styles are defined (such as bond or Kspace forces) as they are -calculated in LAMMPS after the pairwise interactions have been -computed. +algorithm neglects the inertial terms, thereby removing the restriction +of resolving the small interial time scale, which may not be of interest +for colloidal particles. These pair styles solve for the velocity such +that the hydrodynamic force balances all other types of forces, thereby +resulting in a net zero force (zero inertia limit). When defining these +pair styles, they must be defined last so that when these styles are +invoked all other types of forces have already been computed. For the +same reason, they won't work if additional non-pair styles are defined +(such as bond or Kspace forces) as they are calculated in LAMMPS after +the pairwise interactions have been computed. .. note:: - When using these styles, the these pair styles are designed to - be used with implicit time integration and a correspondingly larger - timestep. Thus either :doc:`fix nve/noforce ` should - be used for spherical particles defined via :doc:`atom_style sphere ` or :doc:`fix nve/asphere/noforce ` should be used for - spherical particles defined via :doc:`atom_style ellipsoid `. This is because the velocity and angular - momentum of each particle is set by the pair style, and should not be - reset by the time integration fix. + When using these styles, the pair styles are designed to be used with + implicit time integration and a correspondingly larger timestep. + Thus either :doc:`fix nve/noforce ` should be used + for spherical particles defined via :doc:`atom_style sphere + ` or :doc:`fix nve/asphere/noforce + ` should be used for spherical particles + defined via :doc:`atom_style ellipsoid `. This is + because the velocity and angular momentum of each particle is set by + the pair style, and should not be reset by the time integration fix. Style *lubricateU* requires monodisperse spherical particles; style *lubricateU/poly* allows for polydisperse spherical particles. @@ -128,17 +129,20 @@ hydrodynamic interactions accordingly. Volume changes due to fix deform are accounted for when computing the volume fraction corrections to R_FU. -When computing the volume fraction corrections to R_FU, the presence -of walls (whether moving or stationary) will affect the volume -fraction available to colloidal particles. This is currently accounted -for with the following types of walls: :doc:`wall/lj93 `, +When computing the volume fraction corrections to R_FU, the presence of +walls (whether moving or stationary) will affect the volume fraction +available to colloidal particles. This is currently accounted for with +the following types of walls: :doc:`wall/lj93 `, :doc:`wall/lj126 `, :doc:`wall/colloid `, and :doc:`wall/harmonic `. For these wall styles, the correct volume fraction will be used when walls do not coincide with the box boundary, as well as when walls move and thereby cause a change in the volume fraction. To use these wall styles with pair_style *lubricateU* -or *lubricateU/poly*, the *fld yes* option must be specified in the -fix wall command. +or *lubricateU/poly*, the *fld yes* option must be specified in the fix +wall command. Other wall styles may still work, but they will result +in the volume fraction being computed based on the box boundaries. +Several wall styles are not compatible with these pair styles and using +them will result in an error. Since lubrication forces are dissipative, it is usually desirable to thermostat the system at a constant temperature. If Brownian motion @@ -171,21 +175,22 @@ For atom type pairs I,J and I != J, the two cutoff distances for this pair style can be mixed. The default mix value is *geometric*\ . See the "pair_modify" command for details. -This pair style does not support the :doc:`pair_modify ` +These pair styles do not support the :doc:`pair_modify ` shift option for the energy of the pair interaction. The :doc:`pair_modify ` table option is not relevant -for this pair style. +for these pair styles. -This pair style does not support the :doc:`pair_modify ` +These pair styles do not support the :doc:`pair_modify ` tail option for adding long-range tail corrections to energy and pressure. -This pair style writes its information to :doc:`binary restart files `, so pair_style and pair_coeff commands do not need -to be specified in an input script that reads a restart file. +These pair styles write their information to :doc:`binary restart files +`, so pair_style and pair_coeff commands do not need to be +specified in an input script that reads a restart file. -This pair style can only be used via the *pair* keyword of the -:doc:`run_style respa ` command. It does not support the +These pair styles can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. They does not support the *inner*, *middle*, *outer* keywords. ---------- @@ -193,24 +198,31 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" -These styles are part of the COLLOID package. They are only enabled -if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +These styles are part of the COLLOID package. They are only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. Currently, these pair styles assume that all other types of -forces/torques on the particles have been already been computed when -it is invoked. This requires this style to be defined as the last of -the pair styles, and that no fixes apply additional constraint forces. -One exception is the :doc:`fix wall/colloid ` commands, which -has an "fld" option to apply their wall forces correctly. +forces/torques on the particles have been already been computed when it +is invoked. This requires this style to be defined as the last of the +pair styles, and that no fixes apply additional constraint forces. One +exception is the :doc:`fix wall/colloid ` commands, which has +an "fld" option to apply their wall forces correctly. Only spherical monodisperse particles are allowed for pair_style lubricateU. Only spherical particles are allowed for pair_style lubricateU/poly. -For sheared suspensions, it is assumed that the shearing is done in -the xy plane, with x being the velocity direction and y being the -velocity-gradient direction. In this case, one must use :doc:`fix deform ` with the same rate of shear (erate). +For sheared suspensions, it is assumed that the shearing is done in the +xy plane, with x being the velocity direction and y being the +velocity-gradient direction. In this case, one must use :doc:`fix deform +` with the same rate of shear (erate). + +These pair styles are only compatible with the following wall fixes: +doc:`fix wall/lj93, fix wall/lj126, fix wall/lj1043, fix wall/colloid, +fix wall/harmonic, fix wall/lepton, fix wall/morse, fix wall/table +`. Related commands """"""""""""""""