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make more cases specifying cutoff Rc/r_c consistent

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This commit is contained in:
Axel Kohlmeyer
2023-12-01 05:49:20 -05:00
parent 0d3f111627
commit 1f86706710
4 changed files with 8 additions and 7 deletions
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6
doc/src/pair_beck.rst
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@ -30,11 +30,11 @@ Description
Style *beck* computes interactions based on the potential by Style *beck* computes interactions based on the potential by
:ref:`(Beck) <Beck>`, originally designed for simulation of Helium. It :ref:`(Beck) <Beck>`, originally designed for simulation of Helium. It
includes truncation at a cutoff distance Rc. includes truncation at a cutoff distance :math:`r_c`.
.. math:: .. math::
E(r) &= A \exp\left[-\alpha r - \beta r^6\right] - \frac{B}{\left(r^2+a^2\right)^3} \left(1+\frac{2.709+3a^2}{r^2+a^2}\right) \qquad r < R_c \\ E(r) &= A \exp\left[-\alpha r - \beta r^6\right] - \frac{B}{\left(r^2+a^2\right)^3} \left(1+\frac{2.709+3a^2}{r^2+a^2}\right) \qquad r < r_c \\
The following coefficients must be defined for each pair of atoms The following coefficients must be defined for each pair of atoms
types via the :doc:`pair_coeff <pair_coeff>` command as in the examples types via the :doc:`pair_coeff <pair_coeff>` command as in the examples
@ -50,7 +50,7 @@ commands.
* cutoff (distance units) * cutoff (distance units)
The last coefficient is optional. If not specified, the global cutoff The last coefficient is optional. If not specified, the global cutoff
:math:`R_c` is used. :math:`r_c` is used.
---------- ----------

2
doc/src/pair_mie.rst
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@ -35,7 +35,7 @@ The *mie/cut* style computes the Mie potential, given by
E = C \epsilon \left[ \left(\frac{\sigma}{r}\right)^{\gamma_{rep}} - \left(\frac{\sigma}{r}\right)^{\gamma_{att}} \right] E = C \epsilon \left[ \left(\frac{\sigma}{r}\right)^{\gamma_{rep}} - \left(\frac{\sigma}{r}\right)^{\gamma_{att}} \right]
\qquad r < r_c \qquad r < r_c
Rc is the cutoff and C is a function that depends on the repulsive and :math:`r_c` is the cutoff and C is a function that depends on the repulsive and
attractive exponents, given by: attractive exponents, given by:
.. math:: .. math::

5
doc/src/pair_soft.rst
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@ -44,8 +44,9 @@ It is useful for pushing apart overlapping atoms, since it does not
blow up as r goes to 0. A is a prefactor that can be made to vary in blow up as r goes to 0. A is a prefactor that can be made to vary in
time from the start to the end of the run (see discussion below), time from the start to the end of the run (see discussion below),
e.g. to start with a very soft potential and slowly harden the e.g. to start with a very soft potential and slowly harden the
interactions over time. Rc is the cutoff. See the :doc:`fix nve/limit <fix_nve_limit>` command for another way to push apart interactions over time. :math:`r_c` is the cutoff.
overlapping atoms. See the :doc:`fix nve/limit <fix_nve_limit>` command for another way
to push apart overlapping atoms.
The following coefficients must be defined for each pair of atom types The following coefficients must be defined for each pair of atom types
via the :doc:`pair_coeff <pair_coeff>` command as in the examples above, via the :doc:`pair_coeff <pair_coeff>` command as in the examples above,

2
doc/src/pair_spica.rst
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@ -81,7 +81,7 @@ given by
as required for the SPICA (formerly called SDK) and the pSPICA Coarse-grained MD parameterization discussed in as required for the SPICA (formerly called SDK) and the pSPICA Coarse-grained MD parameterization discussed in
:ref:`(Shinoda) <Shinoda3>`, :ref:`(DeVane) <DeVane>`, :ref:`(Seo) <Seo>`, and :ref:`(Miyazaki) <Miyazaki>`. :ref:`(Shinoda) <Shinoda3>`, :ref:`(DeVane) <DeVane>`, :ref:`(Seo) <Seo>`, and :ref:`(Miyazaki) <Miyazaki>`.
Rc is the cutoff. :math:`r_c` is the cutoff.
Summary information on these force fields can be found at https://www.spica-ff.org Summary information on these force fields can be found at https://www.spica-ff.org
Style *lj/spica/coul/long* computes the adds Coulombic interactions Style *lj/spica/coul/long* computes the adds Coulombic interactions