From: Marcelo C. R. Melo (melomcr_at_gmail.com)
Date: Tue Jan 10 2017 - 08:11:02 CST
Hello!
In NAMD, the keyword qmMult is only used when building the input for ORCA.
When using MOPAC, all options and keywords are to be passed using the
qmConfigLine keyword.
Without more information, it seems that MOPAC is not accepting the
requested spin-state. You could find more info in the output file inside
the execution folder: "/dev/shm/NAMD_4ztt_C/0/"
MOPAC will print its standard output and errors in the file:
qmmm_0.input.aux
There is nothing in NAMD that would check the options you passed in
qmConfigLine and prevent you from using UHF or RHF, so there must be a
conflict somewhere between the keywords and your specific system.
I hope this could be of help,
Marcelo
--- Marcelo Cardoso dos Reis Melo PhD Candidate Luthey-Schulten Group University of Illinois at Urbana-Champaign crdsdsr2_at_illinois.edu +1 (217) 244-5983 On 10 January 2017 at 01:56, Francesco Pietra <chiendarret_at_gmail.com> wrote: > 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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