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tsoc
openmm
Commits
806e79c5
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Commit
806e79c5
authored
Jul 07, 2023
by
Michael Plainer
Committed by
GitHub
Jul 07, 2023
Browse files
Fix variance in documentation of VerletIntegrator (#4138)
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644dc1ec
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docs-source/usersguide/theory/04_integrators.rst
docs-source/usersguide/theory/04_integrators.rst
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docs-source/usersguide/theory/04_integrators.rst
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806e79c5
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@@ -52,8 +52,7 @@ the Langevin equation of motion:
where :math:`\mathbf{v}_i` is the velocity of particle *i*\ , :math:`\mathbf{f}_i` is
the force acting on it, :math:`m_i` is its mass, :math:`\gamma` is the friction
coefficient, and :math:`\mathbf{R}_i` is an uncorrelated random force whose
components are chosen from a normal distribution with mean zero and variance
:math:`2m_i \gamma k_B T`\ , where *T* is the temperature of
components are chosen from a normal distribution with mean zero and unit variance. *T* is the temperature of
the heat bath.
The integration is done using the Langevin leap-frog method. :cite:`Izaguirre2010`
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@@ -61,7 +60,7 @@ In each step, the positions and velocities are updated as follows:
.. math::
\mathbf{v}_{i}(t+\Delta t/2)=\mathbf{v}_{i}(t-\Delta t/2)\alpha+\mathbf{f}_{i}(t)(1-\alpha)/\gamma{m}_{i} + \sqrt{
k
T(1-\alpha^2)/
m
}R
\mathbf{v}_{i}(t+\Delta t/2)=\mathbf{v}_{i}(t-\Delta t/2)\alpha+\mathbf{f}_{i}(t)(1-\alpha)/
(
\gamma{m}_{i}
)
+ \sqrt{
{k}_{B}
T(1-\alpha^2)/
{m}_{i}
}R
.. math::
...
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