diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 06eda554a3..1d4f832015 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -174,6 +174,7 @@ OPT. * :doc:`meam/c ` * :doc:`meam/spline (o) ` * :doc:`meam/sw/spline ` + * :doc:`mesocnt ` * :doc:`mgpt ` * :doc:`mie/cut (g) ` * :doc:`mm3/switch3/coulgauss/long ` @@ -257,4 +258,3 @@ OPT. * :doc:`yukawa/colloid (go) ` * :doc:`zbl (gko) ` * - * diff --git a/doc/src/pair_mesocnt.txt b/doc/src/pair_mesocnt.txt deleted file mode 100644 index 6809e940eb..0000000000 --- a/doc/src/pair_mesocnt.txt +++ /dev/null @@ -1,132 +0,0 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -pair_style mesocnt command :h3 - -[Syntax:] - -pair_style mesocnt :pre - -[Examples:] - -pair_style mesocnt -pair_coeff * * 10_10.cnt :pre - -[Description:] - -Style {mesocnt} implements a mesoscopic potential -for the interaction of carbon nanotubes (CNTs). In this potential, -CNTs are modelled as chains of cylindrical segments in which -each infinitesimal surface element interacts with all other -CNT surface elements with the Lennard-Jones (LJ) term adopted from -the "airebo"_pair_airebo.html style. The interaction energy -is then computed by integrating over the surfaces of all interacting -CNTs. - -The potential is based on interactions between one cylindrical -segment and infinitely or semi-infinitely long CNTs as described -in "(Volkov1)"_#Volkov1. Chains of segments are -converted to these (semi-)infinite CNTs bases on an approximate -chain approach outlined in "(Volkov2)"_#Volkov2. -This allows to simplify the computation of the interactions -significantly and reduces the computational times to the -same order of magnitude as for regular bead spring models -where beads interact with the standard "pair_lj/cut"_pair_lj.html -potential. - -In LAMMPS, cylindrical segments are represented by bonds. Each -segment is defined by its two end points ("nodes") which correspond -to atoms in LAMMPS. For the exact functional form of the potential -and implementation details, the reader is referred to the -original papers "(Volkov1)"_#Volkov1 and -"(Volkov2)"_#Volkov2. - -The potential requires tabulated data provided in a single ASCII -text file specified in the "pair_coeff"_pair_coeff.html command. -The first line of the file provides a time stamp and -general information. The second line lists four integers giving -the number of data points provided in the subsequent four -data tables. The third line lists four floating point numbers: -the CNT radius R, the LJ parameter sigma and two numerical -parameters delta1 and delta2. These four parameters are given -in Angstroms. This is followed by four data tables each separated -by a single empty line. The first two tables have two columns -and list the parameters uInfParallel and Gamma respectively. -The last two tables have three columns giving data on a quadratic -array and list the parameters Phi and uSemiParallel respectively. -uInfParallel and uSemiParallel are given in eV/Angstrom, Phi is -given in eV and Gamma is unitless. - -Potential files for CNTs can be readily generated using the freely -available code provided on - -https://github.com/phankl/cntpot - -Using the same approach, it should also be possible to -generate potential files for other 1D systems such as -boron nitride nanotubes. - -NOTE: LAMMPS comes with one {mesocnt} style potential file -where the default number of data points per table is 1001. -This is sufficient for NVT simulations. For proper energy -conservation, we recommend using a potential file where -the resolution for Phi is at least 2001 data points. - -NOTE: The {mesocnt} style requires CNTs to be represented -as a chain of atoms connected by bonds. Atoms need -to be numbered consecutively within one chain. -Atoms belonging to different CNTs need to be assigned -different molecule IDs. - -A full summary of the method and LAMMPS implementation details -is expected to soon become available in Computer Physics -Communications. - -:line - -[Mixing, shift, table, tail correction, restart, rRESPA info]: - -This pair style does not support mixing. - -This pair style does not support the "pair_modify"_pair_modify.html -shift, table, and tail options. - -The mesocnt pair style do not write their information to "binary restart -files"_restart.html, since it is stored in tabulated potential files. -Thus, you need to re-specify the pair_style and pair_coeff commands in -an input script that reads a restart file. - -These pair style can only be used via the {pair} keyword of the -"run_style respa"_run_style.html command. They do not support the -{inner}, {middle}, {outer} keywords. - -:line - -[Restrictions:] - -The mesocnt style is part of the USER-MESOCNT package. It is only -enabled if LAMMPS was built with that package. See the "Build -package"_Build_package.html doc page for more info. - -This pair potential requires the "newton"_newton.html setting to be -"on" for pair interactions. - -[Related commands:] - -"pair_coeff"_pair_coeff.html - -[Default:] none - -:line - -:link(Volkov1) -[(Volkov1)] Volkov and Zhigilei, J Phys Chem C, 114, 5513 (2010). - -:link(Volkov2) -[(Volkov2)] Volkov, Simov and Zhigilei, APS Meeting Abstracts, -Q31.013 (2008). diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 9b23266ca8..c04abca047 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -244,6 +244,7 @@ accelerated styles exist. * :doc:`meam/c ` - modified embedded atom method (MEAM) in C * :doc:`meam/spline ` - splined version of MEAM * :doc:`meam/sw/spline ` - splined version of MEAM with a Stillinger-Weber term +* :doc:`mesocnt ` - mesoscale model for (carbon) nanotubes * :doc:`mgpt ` - simplified model generalized pseudopotential theory (MGPT) potential * :doc:`mie/cut ` - Mie potential * :doc:`mm3/switch3/coulgauss/long ` - smoothed MM3 vdW potential with Gaussian electrostatics