Dear Devashish Das,
As stated in the output, QM/MM with electronic (electrostatic) embedding is not supported for GAMESS. If you want to use GAMESS, you have to use mechanical embedding.
There can be many reasons why PM6 does not converge, for instance, you might have a bad geometry or complicated electronic structure.
All the best,
Andy
—
Dr. Andreas W. Goetz
Assistant Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
> On Jul 30, 2018, at 1:07 AM, Devashish_Das <dasdevashishdas.gmail.com> wrote:
>
> Dear All,
> I am trying to run AMBER/GAMESS with mixed basis set and ECP. It fails with
> the following error:
> SANDER BOMB in subroutine qm2_extern_get_qm_forces
> nquant /= natom
> gms does not support QM/MM with electronic embedding
>
> My MD.in file:
>
> Initial min of our structure
> QMMM
> &cntrl
>
>
> imin=0,irest=1,ntx=5,
>
>
> nstlim=25000,dt=0.001,
>
>
> ntc=2,ntf=2,
>
> cut=10, ntb=2, ntp=1,
> taup=1.0,
> ntpr=1,
> ntwx=1,
> ntt=3,
> gamma_ln=2.0,
>
> temp0=300.0,
>
>
> ifqnt=1
>
> &end
>
> &qmmm
>
> qmmask
> =':98,128,131,193,227,230,511-516',
>
> qmcharge=1,
>
>
> qm_theory='EXTERN',
>
>
> qm_ewald=0,
>
>
> qmcut=5.0,
>
>
> writepdb=1
>
> &end
>
> &gms
>
> method =
> 'DFT',
> charge =
> 1,
>
> num_threads=12
>
> &end
>
>
>
> It works if I do "PM6" but gives warning:
> QMMM: WARNING!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: Job will continue with unconverged SCF. Warning energies
> QMMM: and forces for this step will not be accurate.
> QMMM: E = -0.3889E+07 DeltaE = 0.1081E+02 DeltaP = 0.6545E-01
> QMMM: Smallest DeltaE = -0.1358E+00 DeltaP = 0.1784E-01 Step = 11
>
>
> --
>
> Regards,
>
> Devashish Das
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Received on Mon Jul 30 2018 - 10:30:01 PDT
