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.