ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

updated package detail documentation

Browse Source
This commit is contained in:
phankl
2022-08-16 14:50:46 +02:00
parent 632e58c0d9
commit 19e3af893f
2 changed files with 16 additions and 7 deletions
Download Patch File Download Diff File Expand all files Collapse all files

21
doc/src/Packages_details.rst
View File

@ -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
<pair_mesocnt>` is a (minimal) C++ implementation, and :doc:`pair_style
mesont/tpm <pair_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 <pair_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 <bond_mesocnt>`,
:doc:`angle_style mesocnt <angle_mesocnt>` and :doc:`pair_style mesocnt <pair_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 <atom_style>`
* :doc:`pair_style mesont/tpm <pair_mesont_tpm>`
* :doc:`compute mesont <compute_mesont>`
* :doc:`bond_style mesocnt <bond_mesocnt>`
* :doc:`angle_style mesocnt <angle_mesocnt>`
* :doc:`pair_style mesocnt <pair_mesocnt>`
* examples/PACKAGES/mesont
* tools/mesont

2
doc/src/angle_mesocnt.rst
View File

@ -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
""""""""""""