Molecular dynamics investigation of the influence of the hydrogen bond networks in ethanol/water mixtures on dielectric spectra

This dataset contains the input files required to run the molecular dynamics simulations associated with the manuscript titled 'Molecular dynamics investigation of the influence of the hydrogen bond networks in ethanol/water mixtures on dielectric spectra'.

The archive is organised in folders that correspond to the different mole fractions of ethanol used in this study. The four different folders that can be found within each mole fraction correspond to the four independent runs performed for each system. Each folder contains three files:
- md.mdp: GROMACS input file containing the run parameters for the simulation.
- conf_eq.gro: Configuration of the system after thermal equilibration (coordinates of every atom in the simulation box).
- topol.top: Topology file with the interaction parameters for the force fields used in this work.

The simulation can be run executing the following commands within each folder:
grompp -f md.mdp -c conf_eq.gro -p topol.top
mdrun -v

本数据集包含运行与题为《乙醇/水混合物中氢键网络（hydrogen bond networks）对介电谱（dielectric spectra）影响的分子动力学研究》的手稿相关的分子动力学模拟（molecular dynamics simulations）所需的输入文件。

该归档文件按本研究中使用的乙醇的不同摩尔分数（mole fractions）组织为文件夹。每个摩尔分数文件夹下包含四个不同的子文件夹，对应每个系统所进行的四次独立运行（independent runs）。每个文件夹包含三个文件：
- md.mdp：GROMACS输入文件，包含模拟的运行参数。
- conf_eq.gro：热平衡（thermal equilibration）后的系统配置文件，包含模拟盒中每个原子的坐标。
- topol.top：拓扑文件（topology file），包含本研究中所用力场（force fields）的相互作用参数。

在每个文件夹中执行以下命令即可运行模拟：
grompp -f md.mdp -c conf_eq.gro -p topol.top
mdrun -v