Any restraint form can be represented by a cubic spline [#!PreTeuVet92!#]:
The first derivatives are:
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(7.70) |
The values of and
beyond
and
are obtained by linear
interpolation from the termini. A violation of the restraint is calculated
by finding the global minimum. A relative violation is estimated by using
a standard deviation (, force constant) obtained by fitting
a parabola to the global minimum.
Variable spacing of spline points could be used to save on memory. However, this would increase the execution time, so it is not used.