Commit cc59da1a authored by peastman's avatar peastman
Browse files

Minor fixes to user guide

parent 266041c0
...@@ -1021,13 +1021,15 @@ mass constant while slowing down the fast motions of hydrogens. When combined ...@@ -1021,13 +1021,15 @@ mass constant while slowing down the fast motions of hydrogens. When combined
with constraints (typically :code:`constraints=AllBonds`\ ), this often allows a with constraints (typically :code:`constraints=AllBonds`\ ), this often allows a
further increase in integration step size. further increase in integration step size.
.. _integrators:
Integrators Integrators
=========== ===========
OpenMM offers a choice of several different integration methods. You select OpenMM offers a choice of several different integration methods. You select
which one to use by creating an integrator object of the appropriate type. which one to use by creating an integrator object of the appropriate type.
Detailed descriptions of all these integrators can be found in Section Detailed descriptions of all these integrators can be found in Chapter
:ref:`integrators-theory`. In addition to these built in integrators, lots of :ref:`integrators-theory`. In addition to these built in integrators, lots of
others are available as part of the `OpenMMTools <https://openmmtools.readthedocs.io>`_ package. others are available as part of the `OpenMMTools <https://openmmtools.readthedocs.io>`_ package.
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...@@ -1379,9 +1379,8 @@ are updated as follows: ...@@ -1379,9 +1379,8 @@ are updated as follows:
\mathbf{r}_{i}(t+\Delta t) = \mathbf{r}_{i}(t+\Delta t/2) + \mathbf{v'}_{i}(t+\Delta t/2)\Delta t/2 \mathbf{r}_{i}(t+\Delta t) = \mathbf{r}_{i}(t+\Delta t/2) + \mathbf{v'}_{i}(t+\Delta t/2)\Delta t/2
This tends to produce more accurate This tends to produce more accurate sampling of configurational properties (such
sampling of configurational properties (such as free energies), but less as free energies), but less accurate sampling of kinetic properties. Because
accurate sampling of kinetic properties (such as mean kinetic energy). Because
configurational properties are much more important than kinetic ones in most configurational properties are much more important than kinetic ones in most
simulations, this integrator is generally preferred over LangevinIntegrator. It simulations, this integrator is generally preferred over LangevinIntegrator. It
often allows one to use a larger time step while still maintaining similar or often allows one to use a larger time step while still maintaining similar or
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