Data for: IM-UFF: extending the Universal Force Field for interactive molecular modeling

Published: 23-09-2017| Version 2 | DOI: 10.17632/5httmzt3gs.2
Contributors:
Leonard JAILLET,
Stephane Redon,
Svetlana Artemova

Description

Research data supporting the article: IM-UFF: extending the Universal Force Field for interactive molecular modeling This Folder contains the following elements: - Folders 1 to 4 provide the set of benchmarks used to make comparisons with UFF (begining of section 5.2) - Folfer 5 contains the scenario involving several molecules interacting between each other (end of section 5.2) with the different equilibrium obtained. It also provides an excel file summarizing the rmsd distances obtained. - Folder 6 contains the ethanol, ethanolate and oxiniumMethylMethylene molecules obtained through IM-UFF manipulations, as described at the end of section 5.3. - Folder 7 contains the initial set of 10 methanes molecules used to compare IM-UFF with the Brenner reactive force field (section 5.4) and examples of systems obtained with IM-UFF for different temperatures. It also contains an excel file that contains the data used to compute the radius of deviation for IM-UFF, Brenner and UFF, as obtained in the plots of Figure 13.

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