diff --git a/doc/src/compute_pressure_cylinder.txt b/doc/src/compute_pressure_cylinder.txt new file mode 100644 index 0000000000000000000000000000000000000000..c6d97e7958e6a9a3b614ac6774fd9cbffc4c08e3 --- /dev/null +++ b/doc/src/compute_pressure_cylinder.txt @@ -0,0 +1,64 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute pressure/cylinder command :h3 + +[Syntax:] + +compute ID group-ID pressure/cylinder zlo zhi Rmax bin_width :pre + +ID, group-ID are documented in "compute"_compute.html command +pressure/cylinder = style name of this compute command +zlo = minimum z-boundary for cylinder +zhi = maximum z-boundary for cylinder +Rmax = maximum radius to perform calculation to +bin_width = width of radial bins to use for calculation :ul + +[Examples:] + +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. +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. + +[Output info:] + +This compute calculates a global array with 5 columns and Rmax/bin_width +rows. + +The values calculated by this compute are +"intensive". The pressure values will be in pressure +"units"_units.html. The number density values will be in +inverse volume "units"_units.html. + +[Restrictions:] none + +[Related commands:] + +"compute temp"_compute_temp.html, "compute +stress/atom"_compute_stress_atom.html, +"thermo_style"_thermo_style.html, + +[Default:] none + +:line + +:link(Addington1) +[(Addington)] Addington, Long, Gubbins, J Chem Phys, 149, 084109 (2018).