From: Marcelo C. R. Melo (melomcr_at_gmail.com)
Date: Mon Jan 31 2022 - 12:28:49 CST
Hi Francesco,
I have not used ORCA 5.0 yet, but since it is a major version change (from
4.0 to 5.0), it is likely that there may be API changes.
Your question is probably better suited to the ORCA forums. Also, their
manual is very thorough, so you will likely find your answers there.
Best,
Marcelo
On Mon, Jan 31, 2022 at 9:29 AM Francesco Pietra <chiendarret_at_gmail.com>
wrote:
> 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
>> <https://urldefense.com/v3/__http://qmmm_0.input.xyz__;!!DZ3fjg!tEJH4SDxFWGnAkPLeLniojtsLbR3Y-RjX6OPMC9W-xTQROKntwph4WFwBJJBnY4Yig$>
>> 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
>
This archive was generated by hypermail 2.1.6 : Tue Dec 13 2022 - 14:32:44 CST