Folks:
Is anyone aware of literature describing Amber versus ab initio (e.g. 6-31G) in terms of sugar pucker geometries as one covers the entire sugar pucker cycle of a free nucleoside (not an oligo)? In other words, I'm looking for a comparison of the energies as one goes north to east to south to west and back to north (the entire pseudorotation phase space from P=0 to P=360).
Given that 6-31G* data is used to calculate RESP charges, I would think someone would have compared 6-31G* geometry-optimized structures to Amber-optimized structures whose charges were derived using RESP and the 6-31G* ESP - yet I have had little luck in finding such head-to-head comparisons.
Steven M. Graham. Ph.D.
Associate Professor
Department of Chemistry
St. John's University
8000 Utopia Parkway
Queens, NY 11439
718-990-5217
grahams.stjohns.edu
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Received on Tue Aug 02 2011 - 10:00:02 PDT
