How to generate an .itp (MD) file for MoS2?

Gabriel L. Carvalho @Gabriel-Carvalho-57

15 June 2025 0 1K Report

I'm trying to generate a topology of a TMD, specifically a MoS2 and a MoSe2. Is there any method to generate the .itp file? I'll use GROMACS to do my simulations. Acpype doesn't work with these materials.

Thanks for any suggestions.

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