I am performing QM/MM using Qunapol. The default steps of quanpol optimization is 10000 but i want to perform the optimization for 100 ps with 1 time step = 1fs, therfore, i have increased the NSTEP to 100000 but optimization runs only upto 1000 steps. Can anyone please tell me where am i going wrong?

The INPUT file is :

$BASIS GBASIS=MINI $END

$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MAXIT=20 $END

$STATPT OPTTOL=0.0001 NSTEP=199 $END

$SYSTEM MWORDS=800 $END

$SCF DAMP=.TRUE. SOSCF=.FALSE. DIIS=.TRUE. DIRSCF=.TRUE. FDIFF=.FALSE. $END

$QUANPO

ITYPWAT=304

TEMP0=300

TOPFILE=~/gamess-nbo-500/auxdata/QUANPOL/top_all36_prot.rtf'

PARFILE= '~/gamess-nbo-500/auxdata/QUANPOL/par_all36_prot.prm'

NFFTYP=20022

QMMMREP=1,1,1,3.0,3.0,2 $END

NSTEP=100000

$DATA

1R2n-qm-mm-asp96-1boundary-atm.QM is side chain of 96th residue at CA-CB.

C1

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$END

$FFPDB

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$END