diff --git a/mrdna/model/nbPot.py b/mrdna/model/nbPot.py index 1ad9022c88a33326b1fe9382e45093183f87a47d..305d34bcc14cad0dae86659c83ff573097fbe84a 100644 --- a/mrdna/model/nbPot.py +++ b/mrdna/model/nbPot.py @@ -72,6 +72,7 @@ class AbstractNbDnaScheme(NonbondedScheme): u = interp1d(x0, np.array(parms), bounds_error = False, fill_value="extrapolate", assume_sorted=True)(x).T + u[x<13] = u[x<13] + 0.5 * (x[x<13]-13)**2 return u-u[-1] def get_bead_distributions(self, interhelical_distances):