no default bond types, angle types or dihedral types

MckMarco
Wed, 28 Jan 2026 00:22:07 +0000
User discussions

I am trying to do protein-ligand complex md and am receiving the errors above. I have generated the ligand .itp files in the charmm-gui, I have the charmm.itp file that has the defaults in, but when i include both those itp files it says I can’t have two default files. however when I don’t have it it says I have no defaults. Any help would be greatly appreciated

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