Dear all
I'm new to DFTB and I'm trying to run some QM/MM MD using this level of
theory for the QM region.
However, while with Am1/d the calculation run and the geometry of the
system appears to be reasonable for tens of ps, with DFTB the wavefunction
does not converge.
In particular I get this error:
QMMM SCC-DFTB: ***************************************************
QMMM SCC-DFTB: ERROR ON EWEVGE (Eigenvalue solver).
QMMM SCC-DFTB: ewevge: ier = 169 inner_scf_count= 70
QMMM SCC-DFTB: ***************************************************
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.
QMMM SCC-DFTB: SCC-DFTB FOR STEP 1 DID NOT CONVERGE AFTER *** cycles.
I downloaded the ob3 parameters from DFTB.org, however I'm not sure that
amber can correctly handle DFTB3.
Can somebody help me in finding the reasons of this behaviour?
thanks
Jacopo
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Received on Tue May 03 2016 - 12:30:04 PDT
