diff --git a/doc/src/compute_pressure_cylinder.txt b/doc/src/compute_pressure_cylinder.txt index e73ac5b53d99e6d62133833a30156c2bd410daf0..4865fe8a795f961375d5486b1ed1b2b5358d42a7 100644 --- a/doc/src/compute_pressure_cylinder.txt +++ b/doc/src/compute_pressure_cylinder.txt @@ -25,18 +25,19 @@ compute 1 all pressure/cylinder -10.0 10.0 15.0 0.25 :pre [Description:] -Define a computation that calculates the pressure tensor of a -system in cylindrical coordinates, as discussed in "(Addington)"_#Addington1. +Define a computation that calculates the pressure tensor of a system in +cylindrical coordinates, as discussed in "(Addington)"_#Addington1. This is useful for systems with a single axis of rotational symmetry, -such as cylindrical micelles or carbon nanotubes. The compute splits -the system into radial, cylindrical-shell-type bins of width bin_width, centered at x=0,y=0, -and calculates the radial (P_rhorho), azimuthal (P_phiphi), and axial (P_zz) components of the configurational pressure -tensor. The local density is also calculated for each bin, so that -the true pressure can be recovered as P_kin+P_conf=density*k*T+P_conf. -The output is a global array with 5 columns; one each for bin radius, -local number density, P_rhorho, P_phiphi, and P_zz. The number of -rows is governed by the values of Rmax and bin_width. Pressure -tensor values are output in pressure units. +such as cylindrical micelles or carbon nanotubes. The compute splits the +system into radial, cylindrical-shell-type bins of width bin_width, +centered at x=0,y=0, and calculates the radial (P_rhorho), azimuthal +(P_phiphi), and axial (P_zz) components of the configurational pressure +tensor. The local density is also calculated for each bin, so that the +true pressure can be recovered as P_kin+P_conf=density*k*T+P_conf. The +output is a global array with 5 columns; one each for bin radius, local +number density, P_rhorho, P_phiphi, and P_zz. The number of rows is +governed by the values of Rmax and bin_width. Pressure tensor values are +output in pressure units. [Output info:] @@ -51,13 +52,20 @@ The values calculated by this compute are "units"_units.html. The number density values will be in inverse volume "units"_units.html. -[Restrictions:] This compute currently calculates the pressure -tensor contributions for pair styles only (i.e. no bond, dihedral, etc.) -and requires pair force -calculations not available for many manybody pair styles. K-space -calculations are also excluded. Note that the pressure outputs -are the configurational terms only; the kinetic contribution may -be calculated from the number density output by P_kin=density*k*T. +[Restrictions:] + +This compute currently calculates the pressure tensor contributions +for pair styles only (i.e. no bond, angle, dihedral, etc. contributions +and in the presence of bonded interactions, the result will be incorrect +due to exclusions for special bonds) and requires pair-wise force +calculations not available for most manybody pair styles. K-space +calculations are also excluded. Note that this pressure compute outputs +the configurational terms only; the kinetic contribution is not included +and may be calculated from the number density output by P_kin=density*k*T. + +This compute is part of the USER-MISC package. It is only enabled +if LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. [Related commands:] diff --git a/doc/src/computes.txt b/doc/src/computes.txt index a6a194ac248c10f0ef7c0fa6b9b1f721beca41e5..bdd64555418245005dab1364e2d7f71de4cea4b0 100644 --- a/doc/src/computes.txt +++ b/doc/src/computes.txt @@ -67,6 +67,7 @@ Computes :h1 compute_pe_atom compute_plasticity_atom compute_pressure + compute_pressure_cylinder compute_pressure_uef compute_property_atom compute_property_chunk diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 0e5ceae861b5693074de7949f0c9b2393da1a8bd..4bb439406234dfe802440353e8fd297139b21cde 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -464,6 +464,7 @@ compute_pe.html compute_pe_atom.html compute_plasticity_atom.html compute_pressure.html +compute_pressure_cylinder.html compute_pressure_uef.html compute_property_atom.html compute_property_chunk.html