Dear all,
I tried to do a QM/MM simulation with amber14, but there occurs some problems. I used the input file "Run.1NLN_MD_ntb1_aq1" in "$AMBERHOME/test/qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB directory" and corresponding prmtop and restart files. Isubmit the simulation, and errors occured at the first optmize step ehich as foollows.
=================errors===============
QMMM SCC-DFTB: ***************************************************
QMMM SCC-DFTB: ERROR ON EWEVGE (Eigenvalue solver).
QMMM SCC-DFTB: ewevge: ier = 177 inner_scf_count= 1
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.
======================================
I confused how can I sovle the problem to continue my simulations. Any help is highly appreciated!
Jinfeng
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Received on Tue Mar 15 2016 - 01:30:03 PDT
