From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Jan 10 2017 - 01:56:35 CST
Hello:
PROBLEM:
I am trying to apply QM-MM with MOPAC2016 to a protein system with electron
unpaired QM part. The procedure ends without errors by using the default
configuration
qmMult "1 x"
qmConfigLine "PM7 XYZ T=2M 1SCF MOZYME CUTOFF=9.0 AUX LET GRAD QMMM
GEO-OK"
with "x" as the supposed total multiplicity (guessed in various modes, even
by supposing that electrons from different unpaired species will get
mixed). However any output from such a configugaration is highly suspicious
to my eyes.
I tried by inserting either "UHF" alone or "UHF MS=y" (with "y"
representing the supposed multiplicity in MOPAC mode, commenting out, or
not, the "qmMult "1 x"" line. UHF was made to replace 1SCF, or follow it .
In all cases, I got the error
MOPAC Job: "/dev/shm/NAMD_4ztt_C/0/qmmm_0.input" ended normally on Jan 9,
> 2017, at 22:21.
>
> FATAL ERROR: Error reading QM forces file. Not all data could be read!
> ------------- Processor 0 Exiting: Called CmiAbort ------------
> Reason: FATAL ERROR: Error reading QM forces file. Not all data could be
> read!
>
> Charm++ fatal error:
> FATAL ERROR: Error reading QM forces file. Not all data could be read!
>
QUESTION:
I would appreciate any indication where to look for the QM forces file
that CHARMM++ expects. Or any other suggestion that could allow running
QM-MM/MOPAC under UHF.
thanks
francesco pietra
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