Data for: Understanding the structural, dynamic and thermodynamic properties of 5-Nonylsalicylaldoxime: molecular dynamics and experimental studies

Published: 14 September 2018| Version 1 | DOI: 10.17632/dkcrjytvnd.1
Contributors:
Ali Mohebbi,
Ali Moradi,
marzie fatehi

Description

Supplementary material note Optimized molecular structure of 5-Nonylsalicylaldoxime at 298.15 K (Hydrogen: green, Carbon: cyan, Oxygen: red and Nitrogen: blue) (Fig. S1), A complete list of the force field parameters used in this work (Tables S1 to S5), The change of root mean square displacement, kinetic energy, temperature, pressure, potential energy and total energy for 4 ns NpT simulation at 298.15 K (Fig. S. 2), log(MSD(t)) versus log(t), and β(t) versus time for 512 molecules of NSAO at 308.15 and 318.15 K (Figs. S. 3 and S. 4).

Files