Hello everyone,

I have obtained the MD result file (.xtd) using the Forcite module. I would like to use a script to calculate the proportions of the three solvation structures—SSIP, CIP, and AGG—in my system.

My rough idea for the script is as follows: first, define the necessary variables; then specify the starting frame, ending frame, and step size for the calculation. Next, extract the starting frame and save it as an .xsd file. For the .xsd file, the analysis would proceed as follows: in my system, which contains Li⁺ and FSI⁻, search within a certain cutoff distance to determine how many Li⁺ ions coordinate with the O or N atoms of each FSI⁻. If the number is 0, the FSI⁻ molecule is considered to be in the SSIP structure; if it is 1, it is in the CIP structure; if it is 2 or more, it is in the AGG structure.

By repeating this process from the starting frame to the ending frame according to the step size, we can then count the total number of SSIP, CIP, and AGG structures.

I hope my description is clear, and I would be truly grateful if you could help me with this. I have attached my .xtd and .xms files for your reference, so that you can test the script.