Re: Restarting QMMM

From: Marcelo C. R. Melo (
Date: Wed Dec 02 2020 - 14:44:45 CST

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

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.


On Thu, 19 Nov 2020 at 06:15, Francesco Pietra <>

> 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 : Fri Dec 31 2021 - 23:17:10 CST