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tsoc
openmm
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22b40d34
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Commit
22b40d34
authored
Jun 15, 2020
by
Andy Simmonett
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Recommend 1/ps interaction frequency
parent
4603c429
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docs-source/usersguide/application.rst
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22b40d34
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@@ -1071,7 +1071,7 @@ computational efficiency with respect to :code:`LangevinMiddleIntegrator`. The
...
@@ -1071,7 +1071,7 @@ computational efficiency with respect to :code:`LangevinMiddleIntegrator`. The
thermostated integrator is minimally created with syntax analogous to the
thermostated integrator is minimally created with syntax analogous to the
:code:`LangevinMiddleIntegrator` example above::
:code:`LangevinMiddleIntegrator` example above::
NoseHooverIntegrator integrator(300*kelvin,
25
/picosecond,
NoseHooverIntegrator integrator(300*kelvin,
1
/picosecond,
0.004*picoseconds);
0.004*picoseconds);
The first argument specifies the target temperature. The second specifies the
The first argument specifies the target temperature. The second specifies the
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@@ -1079,7 +1079,9 @@ frequency of interaction with the heat bath: a lower value interacts minimally,
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@@ -1079,7 +1079,9 @@ frequency of interaction with the heat bath: a lower value interacts minimally,
yielding the microcanonical ensemble in the limit of a zero frequency, while a
yielding the microcanonical ensemble in the limit of a zero frequency, while a
larger frequency will perturb the system greater, keeping it closer to the
larger frequency will perturb the system greater, keeping it closer to the
target temperature. The third argument is the integration timestep that, like
target temperature. The third argument is the integration timestep that, like
the other arguments, must be specified with units.
the other arguments, must be specified with units. For initial equilibration
to the target temperature, a larger interaction frequency is recommended,
*e.g.* 25 ps\ :sup:`-1`.
This integrator supports lots of other options, including the ability to couple
This integrator supports lots of other options, including the ability to couple
different parts of the system to thermostats at different temperatures. See the
different parts of the system to thermostats at different temperatures. See the
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