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
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Received on Mon Sep 10 2012 - 23:30:03 PDT
