Simulating the Hydration Structure of Low- and High-Spin [Fe(bpy)3]2+: Long-Range Dispersion and Many-Body Effects

Simulating the Solvation Structure of Low- and High-Spin [Fe(bpy)₃]²⁺: Long-Range Dispersion and Many-Body Effects

Data Repository for the work of the paper of the same name.

Contents:

./Code:

Scripts to enable ASE to do geometry optimizations with OPLS/TIP4PEW, and to automate 3-body interaction energy calculations.

./Data:

Containing data and small plot-scripts to reproduce all non-illustration figures from the paper.

./Geometries:

xyz files of all molecular geometries used in the study.

./mm

MM Topology of the system + examples on how to carry out the analysis of the MM MD trajectories from the paper