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The computational input and output files for the paper "Doubling the Power of DP4 for Computational Structure Elucidation"


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Authors

Goodman, JM 
Parkes, KEB 
Agback, T 

Description

Macromodel conformational search input and output files, Gaussian DFT and GIAO calculation input and output files, as well as NMR description files for DP4 analysis.

Version

Software / Usage instructions

All of the files can be opened in any text editor. The conformational search output structures can be visualised in Schrodinger Maestro. Gaussian output structures can be viewed in Avogadro, jmol and in most other molecular viewers/editors.

Keywords

DP4, NMR, GIAO, Macromodel, Gaussian

Publisher

Sponsorship
Medivir
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