From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Dec 03 2020 - 04:42:26 CST
Hi Marcelo
you gave the solution to this important facet of qmmm. A ten minutes
restart with your suggested
qmConfigLine "%%moinp \"qmmm_0.input.old.gbw\""
,and the other flags of my initial post, went on without problems.
Thanks indeed
francesco
On Wed, Dec 2, 2020 at 9:45 PM Marcelo C. R. Melo <melomcr_at_gmail.com> wrote:
> Hi Francesco,
> Where is the error coming from? Is it NAMD or ORCA complaining about the
> missing quote?
> I think you could try escaping the quote in NAMD's config file, just like
> you are escaping the "%" sign.
>
> Maybe this would help diagnose the problem:
>
> qmConfigLine "%%moinp \"qmmm_0.input.old.gbw\""
>
> Internally, NAMD is reading this string and passing it to ORCA's input
> file.
>
> Alternatively, you could get the config file created by NAMD and debug it
> by calling ORCA directly with the input file. Once you find the exact
> syntax ORCA is expecting we could help finding the right syntax so that
> NAMD creates the right file.
>
> Best,
> Marcelo
>
> On Thu, 19 Nov 2020 at 06:15, Francesco Pietra <chiendarret_at_gmail.com>
> wrote:
>
>> Hello
>> Here in details what I alluded to in a previous mail, i.e., how to
>> restart a qmmm. Here what is passed to orca for a restart:
>>
>> qmConfigLine "! MORead"
>> qmConfigLine "! PBE0 RIJCOSX D3BJ def2-SVP enGrad"
>> qmConfigLine "%%moinp "qmmm_0.input.old.gbw""
>> qmConfigLine "%%maxcore 3000"
>> qmConfigLine "%%scf Maxiter 500 end"
>> qmConfigLine "%%geom Maxiter 500 end"
>> qmConfigLine "%%pal nproc 34 end"
>> qmConfigLine "%%output Printlevel Mini Print\[ P_Mulliken \] 1
>> Print\[P_AtCharges_M\] 1 end"
>>
>> The problem is with moinp:
>> qmConfigLine "%%moinp "qmmm_0.input.old.gbw""
>> qmConfigLine "%%moinp qmmm_0.input.old.gbw""
>> qmConfigLine "%%moinp "qmmm_0.input.old.gbw"
>> ERROR: extra characters after close-quote
>>
>> qmConfigLine "%%moinp qmmm_0.input.old.gbw"
>> ERROR: Quotes expected after scanning %%moinp
>>
>> At this point I am short of imagination, in particular the last error is
>> cryptic. Thanks for advice
>>
>>
This archive was generated by hypermail 2.1.6 : Thu Dec 31 2020 - 23:17:14 CST