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tsoc
openmm
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f1d8c869
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f1d8c869
authored
Apr 24, 2014
by
peastman
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Added documentation for LocalCoordinatesSite
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5061a032
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docs/usersguide/theory.rst
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f1d8c869
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@@ -1334,3 +1334,33 @@ specific types of rules. They are:
...
@@ -1334,3 +1334,33 @@ specific types of rules. They are:
:math:`\mathbf{r}_{13} = \mathbf{r}_{3}-\mathbf{r}_{1}`\ . This allows
:math:`\mathbf{r}_{13} = \mathbf{r}_{3}-\mathbf{r}_{1}`\ . This allows
the virtual site to be located outside the plane of the three particles.
the virtual site to be located outside the plane of the three particles.
* LocalCoordinatesSite: The locations of three other particles are used to compute a local
coordinate system, and the virtual site is placed at a fixed location in that coordinate
system. The origin of the coordinate system and the directions of its x and y axes
are each specified as a weighted sum of the locations of the three particles:
.. math::
\mathbf{o}={w}^{o}_{1}\mathbf{r}_{1} + {w}^{o}_{2}\mathbf{r}_{2} + {w}^{o}_{3}\mathbf{r}_{3}
\mathbf{dx}={w}^{x}_{1}\mathbf{r}_{1} + {w}^{x}_{2}\mathbf{r}_{2} + {w}^{x}_{3}\mathbf{r}_{3}
\mathbf{dy}={w}^{y}_{1}\mathbf{r}_{1} + {w}^{y}_{2}\mathbf{r}_{2} + {w}^{y}_{3}\mathbf{r}_{3}
\mathbf{dz}=\mathbf{dx}\times \mathbf{dy}
..
These vectors are then used to construct a set of orthonormal coordinate axes as follows:
.. math::
\mathbf{\hat{x}}=\mathbf{dx}/|\mathbf{dx}|
\mathbf{\hat{z}}=\mathbf{dz}/|\mathbf{dz}|
\mathbf{\hat{y}}=\mathbf{\hat{z}}\times \mathbf{\hat{x}}
..
Finally, the position of the virtual site is set to
.. math::
\mathbf{r}=\mathbf{o}+p_1\mathbf{\hat{x}}+p_2\mathbf{\hat{y}}+p_3\mathbf{\hat{z}}
..
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