From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Mon Jan 31 2022 - 08:27:45 CST
Hi all
With 4.0 versions of ORCA and NAMD12 I had no problems for QMMM, up to cube
files for electrostatic potential.
Now, with ORCA 5.0.1 and NAMD14 on a new cluster, using the same commands
to ORCA
# qmConfigLine "! MORead"
> qmConfigLine "! PBE0 RIJCOSX D4 def2-SVP enGrad"
> # qmConfigLine "%%moinp \"namd_out-01.gbw\""
> qmConfigLine "%%maxcore 5000"
> qmConfigLine "%%scf Maxiter 500 end"
> qmConfigLine "%%geom Maxiter 500 end"
> qmConfigLine "%%pal nproc 47 end"
> qmConfigLine "%%output Printlevel Mini Print\[ P_Mulliken \] 1
> Print\[P_AtCharges_M\]
>
the output in folder /0 is not complete
> qmmm_0.input.pcgrad
> qmmm_0.input qmmm_0.input.pntchrg
> qmmm_0.input.densities qmmm_0.input_property.txt
> qmmm_0.input.engrad qmmm_0.input.TmpOut
> qmmm_0.input.gbw
> qmmm_0.input.ges
>
lacking the xyz and scfp files, while orca terminates correctly.
All attempts at regenerating scfp with
> orca_vpot qmmm_0.input.gbw qmmm_0.input.densities qmmm_0.input.xyz
> qmmm_0.input.vopt.out
>
failed because it can not read the points, i.e there is no valid xyz file.
I tried to extract it manually from TmpOut but it proved incorrect,
although the system was displayed correctly with Jmol.
My question is: are there commands for extracting the xyz file from .gbw?
Also, any hint as to why the xyz and scfc are not outputted?
Thanks for your advice
francesco pietra
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