The computational input and output files for the paper "Doubling the Power of DP4 for Computational Structure Elucidation"
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.
Format
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
Relationships
Sponsorship
Medivir
Identifiers
This record's DOI: https://doi.org/10.17863/CAM.13222
Rights
Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International
Licence URL: http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/
Except where otherwise noted, this item's licence is described as Attribution 4.0 International