diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index 3be40a6158..40532bdef7 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -90,6 +90,7 @@ OPT. * :doc:`lepton (o) ` * :doc:`mesocnt ` * :doc:`mm3 ` + * :doc:`mwlc ` * :doc:`quartic (o) ` * :doc:`spica (ko) ` * :doc:`table (o) ` diff --git a/doc/src/angle_mwlc.rst b/doc/src/angle_mwlc.rst new file mode 100644 index 0000000000..e70c518bd7 --- /dev/null +++ b/doc/src/angle_mwlc.rst @@ -0,0 +1,81 @@ +.. index:: angle_style mwlc + +angle_style mwlc command +========================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + angle_style mwlc + +Examples +"""""""" + +.. code-block:: LAMMPS + + angle_style mwlc + angle_coeff * 25.0 1.0 10.0 + +Description +""""""""""" + +The *mwlc* angle style models a meltable wormlike chain, using a potential that is a canonical-ensemble superposition of +a non-melted and a melted state :ref:`(Farrell) `, + +.. math:: + + \beta E = -\log [q + q^{m}], + +where + +.. math:: + q = \exp [-l_{p}(1-\cos{\theta})/\sigma], \\ + q^{m} = \exp [-\beta\mu-l_{p}^{m}(1-\cos{\theta})/\sigma], + +:math:`l_{p}` is the persistence length of the non-melted state, +:math:`l_{p}^{m}` is the persistence length of the melted state, +and :math:`\mu` is the melting energy. + +This potential is a continuous version of the two-state potential +introduced by :ref:`(Yan) `. + +The following coefficients must be defined for each angle type via the +:doc:`angle_coeff ` command as in the example above, or in +the data file or restart files read by the :doc:`read_data ` +or :doc:`read_restart ` commands: + +* :math:`l_{p}` (distance) +* :math:`l_{p}^{m}` (distance) +* :math:`\mu` (energy) + +---------- + + +Restrictions +"""""""""""" + +This angle style can only be used if LAMMPS was built with the +EXTRA-MOLECULE package. See the :doc:`Build package ` doc page +for more info. + +Related commands +"""""""""""""""" + +:doc:`angle_coeff ` + +Default +""""""" + +none + +---------- + +.. _Farrell: + +**(Farrell)** Farrell, Dobnikar, Podgornik, Curk, Phys Rev Lett, in production. + +.. _Yan: + +**(Yan)** Yan, Marko, Phys Rev Lett, 93, 108108 (2004). diff --git a/doc/src/angle_style.rst b/doc/src/angle_style.rst index dc16a3fbaa..ab7671c75d 100644 --- a/doc/src/angle_style.rst +++ b/doc/src/angle_style.rst @@ -94,6 +94,7 @@ of (g,i,k,o,t) to indicate which accelerated styles exist. * :doc:`lepton ` - angle potential from evaluating a string * :doc:`mesocnt ` - piecewise harmonic and linear angle for bending-buckling of nanotubes * :doc:`mm3 ` - anharmonic angle +* :doc:`mwlc ` - meltable wormlike chain * :doc:`quartic ` - angle with cubic and quartic terms * :doc:`spica ` - harmonic angle with repulsive SPICA pair style between 1-3 atoms * :doc:`table ` - tabulated by angle diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 70d6b4e323..159d6e4f1f 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -711,6 +711,7 @@ Dasgupta dashpot dat datafile +dataset datatype datums Davidchack @@ -2109,6 +2110,7 @@ Marchi Mariella Marinica Markland +Marko Marrink Marroquin Marsaglia @@ -2191,6 +2193,7 @@ Meissner Melchor Meloni Melrose +meltable mem Mem memalign @@ -2399,6 +2402,7 @@ mV Mvapich mvh mvv +mwlc MxN myCompute myIndex @@ -2919,6 +2923,7 @@ Pmoltrans pN png podd +Podgornik Podhorszki Poiseuille poisson @@ -4100,6 +4105,7 @@ workflow workflows Workum Worley +wormlike Wriggers writedata Wuppertal @@ -4168,6 +4174,7 @@ yaff YAFF Yamada yaml +Yan Yanxon Yaser Yazdani