diff --git a/ffprime/nb.py b/ffprime/nb.py index 093b740..5c3eb1a 100644 --- a/ffprime/nb.py +++ b/ffprime/nb.py @@ -48,8 +48,8 @@ def __init__(self, atnums=None, atcharges=None, atvolumes=None, ref_atvolumes=No c6s_eff[i] = (volume_ratios[i])**2 * Element(atnum).c6["chu"] a_eff[i] = (volume_ratios[i]) * Element(atnum).pold["chu"] - sigma[i] = (5.08 * a_eff[i]**(1/7)) / (2**(1/6)) / nanometer - epsilon[i] = c6s_eff[i] / (2 * (5.08 * a_eff[i]**(1/7))**6) / kjmol + sigma[i] = np.maximum(0.1, (5.08 * a_eff[i]**(1/7)) / (2**(1/6))) + epsilon[i] = np.maximum(0.0, c6s_eff[i] / (2 * (sigma[i] * (2**(1/6)))**6)) # Store computed parameters self.atnums = atnums