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An improved set of mndo parameters for sulfur

✍ Scribed by Michael J. S. Dewar; Charles H. Reynolds

Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
331 KB
Volume
7
Category
Article
ISSN
0192-8651

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✦ Synopsis

The MNDO parameters for sulfur have been reoptimized. Calculations for a number of sulfur compounds indicate a very significant improvement. Inclusion of d AOs failed to correct the errors for compounds of sulfur in its higher valence states. Since d AOs are not included, the calculations are still confined to compounds of divalent sulfur.

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## Abstract Over the past decades, the GROMOS force field for biomolecular simulation has primarily been developed for performing molecular dynamics (MD) simulations of polypeptides and, to a lesser extent, sugars. When applied to DNA, the 43A1 and 45A3 parameter sets of the years 1996 and 2001 pro