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):
except Exception: # OpenMM just raises Exception if it's not implemented everywhere
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.
Parameters
----------
tolerance : energy=10*kilojoules/mole
The energy tolerance to which the system should be minimized
maxIterations : int=0
tolerance : force
This specifies how precisely the energy minimum must be located. Minimization
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,
minimization is continued until the results converge without regard
to how many iterations it takes.
......
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