Dear all,
I am trying to run a qm/mm on a protein-ligand system. I have successfully
done classical MD without errors. As per information on the mailing list,
for qm/mm, i used a well equilibrated .rst file from the classical MM
method and was able to do further equilibration with qm/mm using the PM3
Hamiltonian. It is in the MD production phase.
I want to repeat the same with SCC-DFTB but unfortunately it keeps giving
errors in the equilibration phase such as
QMMM SCC-DFTB: !!!! ============= WARNING ============= !!!!
QMMM SCC-DFTB: Convergence could not be achieved in this step.
QMMM SCC-DFTB: The calculation will continue, but energies and
QMMM SCC-DFTB: forces for this step will not be accurate.
I have looked around on the mailing list and know its a common error. I
also tried using the PM3 equilibrated file and trying to further
equilibrate it with the SCC-DFTB. But the error still remains. I am
attaching my input file. I am sure someone has done it and resolved the
issue. Could they share their experience?
Thank you
Regards
Ayesha Fatima
PhD candidate UM
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Received on Sun Nov 23 2014 - 22:30:03 PST
