Dear Jiyuan,
It looks like you have an element in the QM region that requires d orbitals and you are using AMBER version 11 or earlier which does not support d orbitals. Note that also for AMBER 12 this will not work with PM3 since PM3 has not been parametrized for elements that require d orbitals; the code will then quit at a later stage. You need to use an appropriate Hamiltonian and AMBER 12. Please refer to the AMBER user manual for supported elements.
All the best,
Andy
On Sep 10, 2012, at 11:08 PM, JiYuan Liu wrote:
> Hi,
>
> I encountered a problem in the minimization of QM/MM MD,my input
> parameters is:
> &cntrl
> imin=1, maxcyc=500, ncyc=200,
> cut=12.0, ntb=1, ntc=2, ntf=2,
> ifqnt=1
> /
> &qmmm
> qmmask=':67,69,96,128,177,252,316-319',
> qm_theory=PM3,
> qmshake=1,
> qm_ewald=1, qm_pme=1
> /
> I obtained a error prompt in the bottom of min_qmmm.out:
> n_atomic_orb of 9
> exceeds max_valence_orbitals of MAX_VALENCE_ORBITALS
> SANDER BOMB in subroutine qm2_load_params.f
> exceeded max
> Check qmmm_module.f and parameters.h
>
> How could I to solve it ,would you like to help me,thank you.
>
> --
> Jiyuan Liu
> Key Laboratory of Plant Protection Resources and Pest Management,National Ministry of Education
> Northwest A&F University
> Yangling, Shaanxi
> China 712100
> Phone: 86-29-87092190
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Sep 11 2012 - 10:30:04 PDT
