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schwede
openstructure
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23460b79
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23460b79
authored
10 years ago
by
Studer Gabriel
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properly describe the abort criteria in minimization algorithms plus
some typos
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5de1ed13
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modules/mol/mm/doc/simulation.rst
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-9
16 additions, 9 deletions
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23460b79
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@@ -63,7 +63,7 @@ mapped back to the attached structure at any time.
.. method:: Load(filename)
Loads a dumped simulation from disk. You have to make sure, that the provided
settings are consistent with those from the saved simu
a
ltion. Undefined
settings are consistent with those from the saved simul
a
tion. Undefined
behaviour must be expected otherwise.
:param filename: Filename
...
...
@@ -74,31 +74,38 @@ mapped back to the attached structure at any time.
.. method:: ApplyLBFGS([tolerance=1.0,max_iterations=1000])
Run minimization using the Limited-memory Broyden–Fletcher–Goldfarb–Shanno (L-BFGS) method.
Run minimization using the Limited-memory Broyden–Fletcher–Goldfarb–Shanno
(L-BFGS) method.
:param tolerance: Tolerance descrining abort criteria of minimization
:param max_iterations: Maximum number of minimization iterations
:param tolerance: Tolerance describing abort criteria of minimization.
The tolerance is interpreted as the root mean square
value of all force components.
:param max_iterations: Maximum number of minimization iterations
:type tolerance: :class:`float`
:type max_iterations: :class:`int`
.. method:: ApplySD(tolerance,max_iterations)
.. method:: ApplySD(
[
tolerance
=100
,max_iterations
=1000]
)
Run minimization using the
S
teepest
-D
escend method.
Run minimization using the
s
teepest
d
escend method.
:param tolerance: Tolerance descrining abort criteria of minimization
:param tolerance: Tolerance describing abort criteria of minimization.
The tolerance is interpreted as the norm of the maximum
force acting onto the particles.
:param max_iterations: Maximum number of minimization iterations
:type tolerance: :class:`float`
:type max_iterations: :class:`int`
:returns: :class:`bool` whether tolerance has been reached
.. method:: Steps(steps)
Runs the simulation for **steps** number of steps.
:param steps: Number of steps
:type
s:
:class:`int`
:param steps:
Number of steps
to perform
:type
steps:
:class:`int`
.. method:: GetPositions([enforce_periodic_box = false, in_angstrom = true])
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