[DFTB-Plus-User] constraints optimization in DFTB+

[Aliakbartehrani Zahra]

Dear dftb-plus users,

I have been trying to optimize a truncated protein-ligand complex model (consisting of around 1500 atoms) by using DFTB+ constraints option for C-alpha atoms of the protein and water’s oxygen in their x-ray positions (about 165 constraints atoms). I do not how to add a big list of constraint atoms in .hsd file.

Any help/suggestion regarding the question will be appreciated.

Bests

Zahra

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