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Ring current geometric parameter extraction code in R and Fortran95.
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README

RingCurrent is a utility code provided in both R and Fortran95+ languages to calculate the ring current geometric parameters (Pople and Haigh-Mallion) at the point specified near a conjugated ring, by supplying the Cartesian coordinates of both the query point and the positions of the ring (5- or 6-membered) atoms.

Please cite the following paper when using the code:

Sahakyan A.B. and Vendruscolo M. “Analysis of Ring Current and Electric Field Effects on the Chemical Shifts of RNA Bases”, J. Phys. Chem. B, 117, 1989-1998, 2013.
http://dx.doi.org/10.1021/jp3057306




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# License: You may redistribute this source code (or its components) and/or   #
#   modify/translate it under the terms of the GNU General Public License     #
#   as published by the Free Software Foundation; version 2 of the License    #
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# Aleksandr B. Sahakyan (C) 2009+ (aleksahak[at]cantab.net).                  #
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