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ERF_CORR

 NAME
ERF_CORR – Implements intramolecular Ewald correction
 SYNOPSIS
ERF_CORR  nbin rlow rup
 DESCRIPTION
Adds correction of Eq. 4.47, evaluated only for excluded intra–molecular contacts (stretching, bending and “fudged” part of 1-4 interactions) to account for reciprocal space cutoff error. The function $\chi(r,\alpha)$ is B-splined using nbin points in the range ${\it rlow} < r < {\it rup}$.
 EXAMPLES
ERF_CORR 2000 0.8 4.5
 WARNINGS
Choose carefully rlow and rup. If an intramolecular distance outside the range is found during execution, unpredictable results may occur.


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