Closed wg12385 closed 2 years ago
Hi @wg12385, Thanks for reaching out. The correct basis set file for 6-31+G(d) is 6-31PLGD.BAS (see https://github.com/merzlab/QUICK/blob/master/basis/basis_link#L29). Unfortunately, this basis set doesnt have functions for Zn.
I am closing this issue because this is not an issue with the code but a user mistake. The 6-31+G(d) basis set does not contain functions for Zn.
I am trying to use Quick to run a QMMM minimisation of a Zinc containing protein. Running the simulation with quick namelist section:
Runs fine for a protein without a Zinc atom, but fails with the following error for a protein with zinc atom present:
This is despite the basis set appearing to have Zn defined (in the amber20/AmberTools/src/quick/basis/6-31GD.BAS file)
If i am making a simple mistake any help would be appreciated, but this appears it may be a bug.