| 6:53:56 AM PDT - Mon, Jun 27th 2011 |
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Hi all,
I'm a NWChem newbie, trying to perform some QM/MM optimization. I have a big protein which hosts a large cofactor at the active site that is not parametrized in the amber force field. Do I have to provide a full MM parametrization of the whole ligand, even if it would be entirely included in the QM part only?
In this case, I'd like to know if providing meaningless force-field parameters would be useful or otherwise change the results of the optimization. My plan would be to include these "random" parameters to have the prepare module generate the correct coordinates/topology file. Is this feasible/meaningful in your opinion?
Thank you
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