GROMACS version: 2024.4
Hi everyone,
I am trying to simulate a protein-DNA complex using the amber14sb_parmbsc1_cufix force field taken from CUFIX: Non-bonded Fix (NBFIX) parameters for the CHARMM and AMBER force fields | The Aksimentiev Group in GROMACS. The topology was generated using pdb2gmx, and I am able to generate the same system successfully with older AMBER force fields (e.g., amber99) without any errors.
However, when I switch to the CUFIX version of the force field, gmx grompp fails with the following error
ERROR 1 [file topol_Protein_chain_K.itp, line 87423]: No default Per. Imp. Dih. types
I tried modelling a different PDB using this forcefield, but got similar no default improper dihedral error. Did anyone else face this issue?
Additionally, when I try to make this model using same CUFIX forcefields in tLEAP, I dont get any error and was able to generate .prmtop and .rst7 files.
Please let me know how do I solve this error in GROMACS.