Force field for MoS2

User discussions
1

GROMACS version: 2022
GROMACS modification: No
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.

2

MoS2 can be generated using Nanomaterial Modeler in CHARMM-GUI.