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Unverified Commit 9b5cdb46 authored by CoryKornowicz's avatar CoryKornowicz Committed by GitHub
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ZeroDivisionError Fix to Metadynamics Bias (#3636)

* ZeroDivisionError Fix to Metadynamics Bias

* Corrected Error Message
parent 825751c0
...@@ -105,8 +105,8 @@ class Metadynamics(object): ...@@ -105,8 +105,8 @@ class Metadynamics(object):
temperature = temperature*unit.kelvin temperature = temperature*unit.kelvin
if not unit.is_quantity(height): if not unit.is_quantity(height):
height = height*unit.kilojoules_per_mole height = height*unit.kilojoules_per_mole
if biasFactor < 1.0: if biasFactor <= 1.0:
raise ValueError('biasFactor must be >= 1') raise ValueError('biasFactor must be > 1')
if (saveFrequency is None and biasDir is not None) or (saveFrequency is not None and biasDir is None): if (saveFrequency is None and biasDir is not None) or (saveFrequency is not None and biasDir is None):
raise ValueError('Must specify both saveFrequency and biasDir') raise ValueError('Must specify both saveFrequency and biasDir')
if saveFrequency is not None and (saveFrequency < frequency or saveFrequency%frequency != 0): if saveFrequency is not None and (saveFrequency < frequency or saveFrequency%frequency != 0):
......
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