Unverified Commit 6a5cc4f2 authored by peastman's avatar peastman Committed by GitHub
Browse files

Fixed documentation and units for minimizeEnergy() (#2972)

parent c4603ad1
...@@ -113,14 +113,16 @@ class Simulation(object): ...@@ -113,14 +113,16 @@ class Simulation(object):
except Exception: # OpenMM just raises Exception if it's not implemented everywhere except Exception: # OpenMM just raises Exception if it's not implemented everywhere
self._usesPBC = topology.getUnitCellDimensions() is not None self._usesPBC = topology.getUnitCellDimensions() is not None
def minimizeEnergy(self, tolerance=10*unit.kilojoule/unit.mole, maxIterations=0): def minimizeEnergy(self, tolerance=10*unit.kilojoules_per_mole/unit.nanometer, maxIterations=0):
"""Perform a local energy minimization on the system. """Perform a local energy minimization on the system.
Parameters Parameters
---------- ----------
tolerance : energy=10*kilojoules/mole tolerance : force
The energy tolerance to which the system should be minimized This specifies how precisely the energy minimum must be located. Minimization
maxIterations : int=0 is halted once the root-mean-square value of all force components reaches
this tolerance.
maxIterations : int
The maximum number of iterations to perform. If this is 0, The maximum number of iterations to perform. If this is 0,
minimization is continued until the results converge without regard minimization is continued until the results converge without regard
to how many iterations it takes. to how many iterations it takes.
......
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