Merge pull request #755 from choderalab/re-default-splitting

Revert the default integrator to a splitting one
choderalab · Aug 21, 2017 · e3b8f53 · e3b8f53
2 parents fa7394b + 0a59530
commit e3b8f53
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/Yank/experiment.py b/Yank/experiment.py
@@ -201,7 +201,7 @@ class AlchemicalPhaseFactory(object):
         'number_of_equilibration_iterations': 0,
         'equilibration_timestep': 1.0 * unit.femtosecond,
         'checkpoint_interval': 10,
-        'integrator_splitting': None,
+        'integrator_splitting': "V R O R V",
     }
 
     def __init__(self, sampler, thermodynamic_state, sampler_states, topography,

diff --git a/docs/yamlpages/options.rst b/docs/yamlpages/options.rst
@@ -322,7 +322,7 @@ Valid options (1 * atmosphere): null / <Quantity Pressure> [1]_
 .. code-block:: yaml
 
    options:
-     integrator_splitting: null
+     integrator_splitting: V R O R V
 
 Sequence of "R", "V", "O" (and optionally "{", "}", "V0", "V1", ...) sub-steps to be executed each timestep with a space
 between each step. Tells the
@@ -332,7 +332,7 @@ If you don't want a splitting integrator, specify ``null`` to get a standard Lan
 For more details, see
 `the OpenMMTools documentation <http://openmmtools.readthedocs.io/en/latest/api/generated/openmmtools.integrators.LangevinIntegrator.html#openmmtools.integrators.LangevinIntegrator>`_.
 
-Valid options (``null``): ``null``/<String of R, V, O, {, and/or }; white space " " delimiter>
+Valid options (V R O R V): <String of R, V, O, {, and/or }; white space " " delimiter>/``null``
 
 
 .. _yaml_options_hydrogen_mass: