From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Sat Feb 05 2022 - 02:45:30 CST
Hi Marcelo
I posed the question to the orca forums, getting the answer:
The BaseName.scfp "file" is now inside the BaseName.densities container. An
> XYZ file can usually be generated with "!xyzfile".
>
I then asked for more details as it is not clear to me whether !xyzfile
should be used to extract the xyz file from the .gbw file or it should be
added as a flag (and how) to the command passed by namd to orca. No answer.
I hope that the usage is clear to you. Incidentally, I tried also with orca
5.0.2. Same problem.
Thanks for advice
francesco
PS I did a lot with the 5.0 version without immediately looking for the
availability of the xyz/scfp files, otherwise I had already moved back to
the 4.2.1.
On Mon, Jan 31, 2022 at 1:29 PM Marcelo C. R. Melo <melomcr_at_gmail.com>
wrote:
> 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
>>
>
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