diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 2880e138a9..649d9c7955 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1544,11 +1544,18 @@ segments. Internal interactions within a NT and the van der Waals interaction between the tubes are described by a mesoscopic force field designed and parameterized based on the results of atomic-level molecular dynamics simulations. The description of the force field is -provided in the papers listed below. This package contains two -independent implementations of this model: :doc:`pair_style mesocnt -` is a (minimal) C++ implementation, and :doc:`pair_style -mesont/tpm ` is a more general and feature rich -implementation based on a Fortran library in the ``lib/mesont`` folder. +provided in the papers listed below. + +This package contains two independent implementations of this model: +:doc:`pair_style mesont/tpm ` is the original implemention +of the model based on a Fortran library in the ``lib/mesont`` folder. The +second implementation is given by the mesocnt styles (:doc:`bond_style mesocnt `, +:doc:`angle_style mesocnt ` and :doc:`pair_style mesocnt `). +The mesocnt implemenation has the same features as the original implementation with the +addition of friction, +but is directly implemented in C++, interfaces more cleanly with general LAMMPS +functionality and is typically faster. It also doesn't require its own atom type +and can be installed without any external libraries. **Download of potential files:** @@ -1561,7 +1568,7 @@ from a web server when the package is installed for the first time. Maxim V. Shugaev (University of Virginia), Alexey N. Volkov (University of Alabama), Leonid V. Zhigilei (University of Virginia) -**Author of the *mesocnt* pair style:** +**Author of the *mesocnt* styles:** Philipp Kloza (U Cambridge) **Supporting info:** @@ -1571,6 +1578,8 @@ Philipp Kloza (U Cambridge) * :doc:`atom_style mesont ` * :doc:`pair_style mesont/tpm ` * :doc:`compute mesont ` +* :doc:`bond_style mesocnt ` +* :doc:`angle_style mesocnt ` * :doc:`pair_style mesocnt ` * examples/PACKAGES/mesont * tools/mesont diff --git a/doc/src/angle_mesocnt.rst b/doc/src/angle_mesocnt.rst index fd2389e097..dcc3912cde 100644 --- a/doc/src/angle_mesocnt.rst +++ b/doc/src/angle_mesocnt.rst @@ -73,7 +73,7 @@ radian\^2 and :math:`K_\text{B}` is energy per radian. ---------- -In *buckling* mode, this angle style adds the *buckled* property to all atoms in the simulation, which is an integer flag indicating whether the bending angle at a given atom has exceeded :math:`\theta_\text{B}`. It can be accessed as an atomic variable, e.g. for custom dump commands, as *i_buckled*. +In *buckling* mode, this angle style adds the *buckled* property to all atoms in the simulation, which is an integer flag indicating whether the bending angle at a given atom has exceeded :math:`\Delta \theta_\text{B}`. It can be accessed as an atomic variable, e.g. for custom dump commands, as *i_buckled*. Restrictions """"""""""""