Dear Amber developers and users,
I am working with a protein system containing zinc ion complex in its active site. I want to include it in the QM part of the system during QM/MM calculations but unfortunately neither PM3 nor PM6 allows for correct identification of this element.
I am using Amber11 and all attempts to run QM/MM minimization failed with the following error message:
'Unable to correctly identify element Zn'
I have tried to follow the similar posts in the Archive but all of them were related to Amber10 and it has been fixed since then, so I am wondering what could be wrong. I have checked qmmm_module.f file in the distribution I have and the lines for Zn are there.
Thank you in advance,
Agnieszka
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Received on Wed Jan 09 2013 - 14:00:02 PST
