Hello everyone,
I recently downloaded the `xLink.pl` crosslinking script and the associated `User Menu Jan4_2017.xml` from this community.
I used the `DGEBAx32_13BDx32.xsd` file provided in the `sampleinputs` folder, which is already constructed as an amorphous cell.
Here is what I did step by step:
1. Imported the `.xsd` file into Materials Studio
2. Performed Geometry Optimization to stabilize the structure
3. Registered `xLink.pl` and the XML menu in my project (confirmed successful – see screenshot)
4. Executed the crosslinking using: `User → Simulate → Crosslink`
However, the system always fails during ForciteDynamics, right after crosslinking.
I consistently receive this error:
> Failed in ForciteDynamics
To troubleshoot, I have also tried:
- Using other input files from the sample pack
- Building the system from scratch (monomers and linkers)
- Adjusting the cutoff distance and conversion settings
- Running NVT with different conditions
Despite all that, the same failure persists.
I have attached a short video showing my workflow.
Could anyone please review it and let me know if I missed any important step in the process?
https://youtu.be/LvAFEQbLvKQ